3-[3-(methylamino)-5-nitroanilino]benzonitrile

C14H12N4O2 — CID 80761439

IUPAC3-[3-(methylamino)-5-nitroanilino]benzonitrile
SMILESCNc1cc(Nc2cccc(C#N)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O2/c1-16-12-6-13(8-14(7-12)18(19)20)17-11-4-2-3-10(5-11)9-15/h2-8,16-17H,1H3
InChIKeyWGKJXFJNTGMCHW-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.25
Rot. Bonds4

About 3-[3-(methylamino)-5-nitroanilino]benzonitrile

3-[3-(methylamino)-5-nitroanilino]benzonitrile (PubChem CID 80761439) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[3-(methylamino)-5-nitroanilino]benzonitrile.

Molecular Properties

Compound Name3-[3-(methylamino)-5-nitroanilino]benzonitrile
PubChem CID80761439
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[3-(methylamino)-5-nitroanilino]benzonitrile
SMILESCNc1cc(Nc2cccc(C#N)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O2/c1-16-12-6-13(8-14(7-12)18(19)20)17-11-4-2-3-10(5-11)9-15/h2-8,16-17H,1H3
InChIKeyWGKJXFJNTGMCHW-UHFFFAOYSA-N
XLogP3.25
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(methylamino)-5-nitroanilino]benzonitrile 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

1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80783644
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
CID 81494856

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-5-nitroanilino]benzonitrile?
The IUPAC name of 3-[3-(methylamino)-5-nitroanilino]benzonitrile (CID 80761439) is 3-[3-(methylamino)-5-nitroanilino]benzonitrile.
What is the SMILES notation for 3-[3-(methylamino)-5-nitroanilino]benzonitrile?
The canonical SMILES for 3-[3-(methylamino)-5-nitroanilino]benzonitrile is CNc1cc(Nc2cccc(C#N)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(methylamino)-5-nitroanilino]benzonitrile?
The InChIKey is WGKJXFJNTGMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-16-12-6-13(8-14(7-12)18(19)20)17-11-4-2-3-10(5-11)9-15/h2-8,16-17H,1H3.
What are the key properties of 3-[3-(methylamino)-5-nitroanilino]benzonitrile?
3-[3-(methylamino)-5-nitroanilino]benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-5-nitroanilino]benzonitrile is sourced from PubChem (CID 80761439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).