5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile

C14H10ClN3O2 — CID 62492719

IUPAC5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Cl)cc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O2/c1-9-2-4-12(7-14(9)18(19)20)17-13-5-3-11(15)6-10(13)8-16/h2-7,17H,1H3
InChIKeyVXPBCBJGRHRJLH-UHFFFAOYSA-N
MW287.71 g/mol
LogP4.17
Rot. Bonds3

About 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile

5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile (PubChem CID 62492719) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
PubChem CID62492719
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Cl)cc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O2/c1-9-2-4-12(7-14(9)18(19)20)17-13-5-3-11(15)6-10(13)8-16/h2-7,17H,1H3
InChIKeyVXPBCBJGRHRJLH-UHFFFAOYSA-N
XLogP4.17
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 54.17
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 5-chloro-2-(4-methyl-3-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

3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile
CID 103586127
N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
CID 114256275
5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile (CID 62492719) is 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile is Cc1ccc(Nc2ccc(Cl)cc2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile?
The InChIKey is VXPBCBJGRHRJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-9-2-4-12(7-14(9)18(19)20)17-13-5-3-11(15)6-10(13)8-16/h2-7,17H,1H3.
What are the key properties of 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile?
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile has a molecular weight of 287.71 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile is sourced from PubChem (CID 62492719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).