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

C14H10ClN3O2 — CID 63089030

IUPAC3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(C#N)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O2/c1-9-2-4-11(7-14(9)18(19)20)17-13-5-3-10(8-16)6-12(13)15/h2-7,17H,1H3
InChIKeyHMCATTCIOZWXTP-UHFFFAOYSA-N
MW287.71 g/mol
LogP4.17
Rot. Bonds3

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

3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile (PubChem CID 63089030) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
PubChem CID63089030
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(C#N)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O2/c1-9-2-4-11(7-14(9)18(19)20)17-13-5-3-10(8-16)6-12(13)15/h2-7,17H,1H3
InChIKeyHMCATTCIOZWXTP-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 3-chloro-4-(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-(3-iodo-4-nitroanilino)benzonitrile
CID 107809568
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
4-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 55195164
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile?
The IUPAC name of 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile (CID 63089030) is 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile is Cc1ccc(Nc2ccc(C#N)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile?
The InChIKey is HMCATTCIOZWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-9-2-4-11(7-14(9)18(19)20)17-13-5-3-10(8-16)6-12(13)15/h2-7,17H,1H3.
What are the key properties of 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile?
3-chloro-4-(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 3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile is sourced from PubChem (CID 63089030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).