2-(2,3-dibromo-5-chlorophenyl)acetonitrile

C8H4Br2ClN — CID 171009483

IUPAC2-(2,3-dibromo-5-chlorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)cc(Br)c1Br
InChIInChI=1S/C8H4Br2ClN/c9-7-4-6(11)3-5(1-2-12)8(7)10/h3-4H,1H2
InChIKeyVUSAGQQHYAWTDO-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.93
Rot. Bonds1

About 2-(2,3-dibromo-5-chlorophenyl)acetonitrile

2-(2,3-dibromo-5-chlorophenyl)acetonitrile (PubChem CID 171009483) has the molecular formula C8H4Br2ClN and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(2,3-dibromo-5-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dibromo-5-chlorophenyl)acetonitrile
PubChem CID171009483
Molecular FormulaC8H4Br2ClN
Molecular Weight309.39 g/mol
Exact Mass306.84
IUPAC Name2-(2,3-dibromo-5-chlorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)cc(Br)c1Br
InChIInChI=1S/C8H4Br2ClN/c9-7-4-6(11)3-5(1-2-12)8(7)10/h3-4H,1H2
InChIKeyVUSAGQQHYAWTDO-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2,3-dibromo-5-chlorophenyl)acetonitrile 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

2-(2-bromo-6-chloro-1H-benzimidazol-4-yl)acetonitrile
CID 130781560
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile
CID 131518600
2-[3-bromo-2-chloro-6-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130108171
2-[5-chloro-2-(cyanomethyl)-3-pyridinyl]acetonitrile
CID 55266700
2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
CID 131321805
5-amino-2-bromo-3-(cyanomethyl)benzonitrile
CID 171013238
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
ethyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033815

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-5-chlorophenyl)acetonitrile?
The IUPAC name of 2-(2,3-dibromo-5-chlorophenyl)acetonitrile (CID 171009483) is 2-(2,3-dibromo-5-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(2,3-dibromo-5-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(2,3-dibromo-5-chlorophenyl)acetonitrile is N#CCc1cc(Cl)cc(Br)c1Br.
What is the InChIKey of 2-(2,3-dibromo-5-chlorophenyl)acetonitrile?
The InChIKey is VUSAGQQHYAWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClN/c9-7-4-6(11)3-5(1-2-12)8(7)10/h3-4H,1H2.
What are the key properties of 2-(2,3-dibromo-5-chlorophenyl)acetonitrile?
2-(2,3-dibromo-5-chlorophenyl)acetonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-5-chlorophenyl)acetonitrile is sourced from PubChem (CID 171009483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).