2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile

C9H7BrClN — CID 131491602

IUPAC2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile
SMILESCc1c(Cl)cc(CC#N)cc1Br
InChIInChI=1S/C9H7BrClN/c1-6-8(10)4-7(2-3-12)5-9(6)11/h4-5H,2H2,1H3
InChIKeyPJEGUJCNLXYPHO-UHFFFAOYSA-N
MW244.52 g/mol
LogP3.48
Rot. Bonds1

About 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile

2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile (PubChem CID 131491602) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile
PubChem CID131491602
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile
SMILESCc1c(Cl)cc(CC#N)cc1Br
InChIInChI=1S/C9H7BrClN/c1-6-8(10)4-7(2-3-12)5-9(6)11/h4-5H,2H2,1H3
InChIKeyPJEGUJCNLXYPHO-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile (CID 131491602) is 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile is Cc1c(Cl)cc(CC#N)cc1Br.
What is the InChIKey of 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile?
The InChIKey is PJEGUJCNLXYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c1-6-8(10)4-7(2-3-12)5-9(6)11/h4-5H,2H2,1H3.
What are the key properties of 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile?
2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile has a molecular weight of 244.52 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 131491602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).