(2-cyanophenyl) N-methyl-N-nitrosocarbamate

C9H7N3O3 — CID 21316917

IUPAC(2-cyanophenyl) N-methyl-N-nitrosocarbamate
SMILESCN(N=O)C(=O)Oc1ccccc1C#N
InChIInChI=1S/C9H7N3O3/c1-12(11-14)9(13)15-8-5-3-2-4-7(8)6-10/h2-5H,1H3
InChIKeySGJXFMYSXRFERF-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.67
Rot. Bonds2

About (2-cyanophenyl) N-methyl-N-nitrosocarbamate

(2-cyanophenyl) N-methyl-N-nitrosocarbamate (PubChem CID 21316917) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is (2-cyanophenyl) N-methyl-N-nitrosocarbamate.

Molecular Properties

Compound Name(2-cyanophenyl) N-methyl-N-nitrosocarbamate
PubChem CID21316917
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name(2-cyanophenyl) N-methyl-N-nitrosocarbamate
SMILESCN(N=O)C(=O)Oc1ccccc1C#N
InChIInChI=1S/C9H7N3O3/c1-12(11-14)9(13)15-8-5-3-2-4-7(8)6-10/h2-5H,1H3
InChIKeySGJXFMYSXRFERF-UHFFFAOYSA-N
XLogP1.67
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-cyanophenyl) N-methyl-N-nitrosocarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
(2-cyano-5-fluorophenyl) N,N-dimethylcarbamate
CID 58777394
3-(2-cyanophenoxy)-N-methylpropanamide
CID 62326067
(2-cyanophenyl) N-(2-chloroethyl)carbamate
CID 13143938
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
2-[2-(2-cyanophenoxy)ethyl-methylamino]-N-ethylacetamide
CID 61221683
2-(2-cyanophenoxy)-N',N'-diphenylpropanehydrazide
CID 46597620
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile
CID 175956515

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) N-methyl-N-nitrosocarbamate?
The IUPAC name of (2-cyanophenyl) N-methyl-N-nitrosocarbamate (CID 21316917) is (2-cyanophenyl) N-methyl-N-nitrosocarbamate.
What is the SMILES notation for (2-cyanophenyl) N-methyl-N-nitrosocarbamate?
The canonical SMILES for (2-cyanophenyl) N-methyl-N-nitrosocarbamate is CN(N=O)C(=O)Oc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl) N-methyl-N-nitrosocarbamate?
The InChIKey is SGJXFMYSXRFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-12(11-14)9(13)15-8-5-3-2-4-7(8)6-10/h2-5H,1H3.
What are the key properties of (2-cyanophenyl) N-methyl-N-nitrosocarbamate?
(2-cyanophenyl) N-methyl-N-nitrosocarbamate has a molecular weight of 205.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) N-methyl-N-nitrosocarbamate is sourced from PubChem (CID 21316917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).