2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile

C20H15N3O2 — CID 127048658

IUPAC2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15N3O2/c21-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-22-19-7-3-4-8-20(19)23(24)25/h1-12,22H,14H2
InChIKeyXCXBKBPNROJSJY-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.75
Rot. Bonds5

About 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile

2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile (PubChem CID 127048658) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile
PubChem CID127048658
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15N3O2/c21-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-22-19-7-3-4-8-20(19)23(24)25/h1-12,22H,14H2
InChIKeyXCXBKBPNROJSJY-UHFFFAOYSA-N
XLogP4.75
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-nitroanilino)methyl]phenyl]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

N-benzyl-2-nitroaniline
CID 521800
N-(2-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 35236498
2-[4-(Anilinomethyl)phenyl]benzonitrile
CID 127048312
(2-Nitrophenyl)(2-phenylethyl)amine
CID 2920933
4-(2-Aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile
CID 3810090
N'-(2-nitro-4-phenyl-phenyl)propane-1,3-diamine
CID 5276861
2-[4-[(4-Chloro-2-nitroanilino)methyl]phenyl]benzonitrile
CID 127048659
2-[4-[(3-Nitroanilino)methyl]phenyl]benzonitrile
CID 127048963
1-(2-Nitrophenyl)-3-phenylpiperazine
CID 16740872
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
benzylamine, 4-cyano-N-(2,4-dinitrophenyl)-
CID 171384887
4-(Ethylamino)-3-nitrobenzonitrile
CID 3118070

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile (CID 127048658) is 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile?
The InChIKey is XCXBKBPNROJSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-22-19-7-3-4-8-20(19)23(24)25/h1-12,22H,14H2.
What are the key properties of 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile?
2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-nitroanilino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 127048658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).