4-amino-3-chloro-2-(cyanomethyl)benzonitrile

C9H6ClN3 — CID 171021607

IUPAC4-amino-3-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1c(C#N)ccc(N)c1Cl
InChIInChI=1S/C9H6ClN3/c10-9-7(3-4-11)6(5-12)1-2-8(9)13/h1-2H,3,13H2
InChIKeyRWGQSZPVADZYQE-UHFFFAOYSA-N
MW191.62 g/mol
LogP1.86
Rot. Bonds1

About 4-amino-3-chloro-2-(cyanomethyl)benzonitrile

4-amino-3-chloro-2-(cyanomethyl)benzonitrile (PubChem CID 171021607) has the molecular formula C9H6ClN3 and a molecular weight of 191.62 g/mol. Its IUPAC name is 4-amino-3-chloro-2-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-chloro-2-(cyanomethyl)benzonitrile
PubChem CID171021607
Molecular FormulaC9H6ClN3
Molecular Weight191.62 g/mol
Exact Mass191.03
IUPAC Name4-amino-3-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1c(C#N)ccc(N)c1Cl
InChIInChI=1S/C9H6ClN3/c10-9-7(3-4-11)6(5-12)1-2-8(9)13/h1-2H,3,13H2
InChIKeyRWGQSZPVADZYQE-UHFFFAOYSA-N
XLogP1.86
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-chloro-2-(cyanomethyl)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-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The IUPAC name of 4-amino-3-chloro-2-(cyanomethyl)benzonitrile (CID 171021607) is 4-amino-3-chloro-2-(cyanomethyl)benzonitrile.
What is the SMILES notation for 4-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The canonical SMILES for 4-amino-3-chloro-2-(cyanomethyl)benzonitrile is N#CCc1c(C#N)ccc(N)c1Cl.
What is the InChIKey of 4-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The InChIKey is RWGQSZPVADZYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3/c10-9-7(3-4-11)6(5-12)1-2-8(9)13/h1-2H,3,13H2.
What are the key properties of 4-amino-3-chloro-2-(cyanomethyl)benzonitrile?
4-amino-3-chloro-2-(cyanomethyl)benzonitrile has a molecular weight of 191.62 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-2-(cyanomethyl)benzonitrile is sourced from PubChem (CID 171021607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).