4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile

C14H10ClN3 — CID 792730

IUPAC4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C14H10ClN3/c15-13-7-12(5-6-14(13)17)18-9-11-3-1-10(8-16)2-4-11/h1-7,9H,17H2/b18-9+
InChIKeyMDHJRCFSSKHHKE-GIJQJNRQSA-N
MW255.71 g/mol
LogP3.54
Rot. Bonds2

About 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile

4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile (PubChem CID 792730) has the molecular formula C14H10ClN3 and a molecular weight of 255.71 g/mol. Its IUPAC name is 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile
PubChem CID792730
Molecular FormulaC14H10ClN3
Molecular Weight255.71 g/mol
Exact Mass255.06
IUPAC Name4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C14H10ClN3/c15-13-7-12(5-6-14(13)17)18-9-11-3-1-10(8-16)2-4-11/h1-7,9H,17H2/b18-9+
InChIKeyMDHJRCFSSKHHKE-GIJQJNRQSA-N
XLogP3.54
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile (CID 792730) is 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile is N#Cc1ccc(/C=N/c2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile?
The InChIKey is MDHJRCFSSKHHKE-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H10ClN3/c15-13-7-12(5-6-14(13)17)18-9-11-3-1-10(8-16)2-4-11/h1-7,9H,17H2/b18-9+.
What are the key properties of 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile?
4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile has a molecular weight of 255.71 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-chlorophenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 792730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).