5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile

C15H10N4O2 — CID 115500175

IUPAC5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C15H10N4O2/c16-8-11-2-1-3-12(6-11)10-18-14-4-5-15(19(20)21)13(7-14)9-17/h1-7,18H,10H2
InChIKeyVUEMICJJANBAKR-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.95
Rot. Bonds4

About 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile

5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile (PubChem CID 115500175) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
PubChem CID115500175
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C15H10N4O2/c16-8-11-2-1-3-12(6-11)10-18-14-4-5-15(19(20)21)13(7-14)9-17/h1-7,18H,10H2
InChIKeyVUEMICJJANBAKR-UHFFFAOYSA-N
XLogP2.95
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile 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

5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 81138714
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile (CID 115500175) is 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile is N#Cc1cccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1.
What is the InChIKey of 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is VUEMICJJANBAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c16-8-11-2-1-3-12(6-11)10-18-14-4-5-15(19(20)21)13(7-14)9-17/h1-7,18H,10H2.
What are the key properties of 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile?
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 278.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).