2-(naphthalen-1-ylamino)-2-nitroacetonitrile

C12H9N3O2 — CID 19706669

IUPAC2-(naphthalen-1-ylamino)-2-nitroacetonitrile
SMILESN#CC(Nc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C12H9N3O2/c13-8-12(15(16)17)14-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H
InChIKeyWAEGMHACEXVXMQ-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.38
Rot. Bonds3

About 2-(naphthalen-1-ylamino)-2-nitroacetonitrile

2-(naphthalen-1-ylamino)-2-nitroacetonitrile (PubChem CID 19706669) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(naphthalen-1-ylamino)-2-nitroacetonitrile.

Molecular Properties

Compound Name2-(naphthalen-1-ylamino)-2-nitroacetonitrile
PubChem CID19706669
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-(naphthalen-1-ylamino)-2-nitroacetonitrile
SMILESN#CC(Nc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C12H9N3O2/c13-8-12(15(16)17)14-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H
InChIKeyWAEGMHACEXVXMQ-UHFFFAOYSA-N
XLogP2.38
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(naphthalen-1-ylamino)-2-nitroacetonitrile 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-(naphthalen-1-ylamino)propanenitrile
CID 57213700
1-(1-cyanoethyl)-3-naphthalen-1-ylurea
CID 54904343
2-methyl-3-(naphthalen-1-ylamino)propanenitrile
CID 43245410
1-nitronaphthalene;hydrate
CID 174470741
N'-naphthalen-1-ylethane-1,2-diamine;bis(nitric acid)
CID 158525985
1-N'-naphthalen-1-ylethane-1,1-diamine;dihydrochloride
CID 174599012
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
2-(naphthalen-1-ylamino)propan-1-ol
CID 19963404
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
formonitrile;1-nitronaphthalene
CID 174387830

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylamino)-2-nitroacetonitrile?
The IUPAC name of 2-(naphthalen-1-ylamino)-2-nitroacetonitrile (CID 19706669) is 2-(naphthalen-1-ylamino)-2-nitroacetonitrile.
What is the SMILES notation for 2-(naphthalen-1-ylamino)-2-nitroacetonitrile?
The canonical SMILES for 2-(naphthalen-1-ylamino)-2-nitroacetonitrile is N#CC(Nc1cccc2ccccc12)[N+](=O)[O-].
What is the InChIKey of 2-(naphthalen-1-ylamino)-2-nitroacetonitrile?
The InChIKey is WAEGMHACEXVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-8-12(15(16)17)14-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,14H.
What are the key properties of 2-(naphthalen-1-ylamino)-2-nitroacetonitrile?
2-(naphthalen-1-ylamino)-2-nitroacetonitrile has a molecular weight of 227.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylamino)-2-nitroacetonitrile is sourced from PubChem (CID 19706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).