ContaminantDB: N-Nitroso-N-methylurea

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:19 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004296

Identification

Common Name

N-Nitroso-N-methylurea

Class

Small Molecule

Description

A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2A
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Aminocarbonyl)-1-methyl-2-oxohydrazine	ChEBI
1-Nitroso-1-methylurea	ChEBI
Methylnitrosoharnstoff	ChEBI
Methylnitrosourea	ChEBI
Methylnitrosouree	ChEBI
MNU	ChEBI
N-Methyl-N-nitrosocarbamide	ChEBI
N-Methyl-N-nitrosoharnstoff	ChEBI
N-Methyl-N-nitrosouree	ChEBI
N-Nitroso-N-methylcarbamide	ChEBI
N-Nitroso-N-methylharnstoff	ChEBI
N-Nitroso-N-methylurea	ChEBI
N-Nitroso-N-methyluree	ChEBI
N-Nitrosomethylurea	ChEBI
Nitrosomethylurea	ChEBI
NMH	ChEBI
NMU	ChEBI
N-Methyl-N-nitrosourea	MeSH
N Methyl N nitrosourea	MeSH

Chemical Formula

C₂H₅N₃O₂

Average Molecular Mass

103.081 g/mol

Monoisotopic Mass

103.038 g/mol

CAS Registry Number

684-93-5

IUPAC Name

N-(C-hydroxycarbonimidoyl)-N-nitrosomethanamine

Traditional Name

N-(C-hydroxycarbonimidoyl)-N-nitrosomethanamine

SMILES

CN(N=O)C(O)=N

InChI Identifier

InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

InChI Key

ZRKWMRDKSOPRRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-methylnitrosoureas. These are organonitrogen compounds with the general formula H3CN(N=O)R(N)=O (R = any atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

N-methylnitrosoureas

Alternative Parents

Substituents

N-methylnitrosourea
Nitrosamide
Semicarbazide
Organic n-nitroso compound
Organic nitroso compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-nitrosoureas (CHEBI:50102 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.23 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	0.29	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.75 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.33 m³·mol⁻¹	ChemAxon
Polarizability	8.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-ca8f071c5b380de22287	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-4900000000-5876cd095a6b4e147a11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-5119f976c4668710b8c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4762338acc100b5f6c8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9100000000-6eb6d80a27677c19eeff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9000000000-f3b3346d0686e23051d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9000000000-c22cab06b17e5bd429a0	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum