4-amino-2-bromo-5-chlorobenzonitrile

C7H4BrClN2 — CID 166522473

IUPAC4-amino-2-bromo-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)c(N)cc1Br
InChIInChI=1S/C7H4BrClN2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
InChIKeyBQTVVUXDXWXZGL-UHFFFAOYSA-N
MW231.48 g/mol
LogP2.56
Rot. Bonds

About 4-amino-2-bromo-5-chlorobenzonitrile

4-amino-2-bromo-5-chlorobenzonitrile (PubChem CID 166522473) has the molecular formula C7H4BrClN2 and a molecular weight of 231.48 g/mol. Its IUPAC name is 4-amino-2-bromo-5-chlorobenzonitrile.

Molecular Properties

Compound Name4-amino-2-bromo-5-chlorobenzonitrile
PubChem CID166522473
Molecular FormulaC7H4BrClN2
Molecular Weight231.48 g/mol
Exact Mass229.92
IUPAC Name4-amino-2-bromo-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)c(N)cc1Br
InChIInChI=1S/C7H4BrClN2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
InChIKeyBQTVVUXDXWXZGL-UHFFFAOYSA-N
XLogP2.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-2-bromo-5-chlorobenzonitrile 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-2-bromo-5-chlorobenzonitrile?
The IUPAC name of 4-amino-2-bromo-5-chlorobenzonitrile (CID 166522473) is 4-amino-2-bromo-5-chlorobenzonitrile.
What is the SMILES notation for 4-amino-2-bromo-5-chlorobenzonitrile?
The canonical SMILES for 4-amino-2-bromo-5-chlorobenzonitrile is N#Cc1cc(Cl)c(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-5-chlorobenzonitrile?
The InChIKey is BQTVVUXDXWXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClN2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2.
What are the key properties of 4-amino-2-bromo-5-chlorobenzonitrile?
4-amino-2-bromo-5-chlorobenzonitrile has a molecular weight of 231.48 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-5-chlorobenzonitrile is sourced from PubChem (CID 166522473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).