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

C9H7BrClN — CID 131590778

IUPAC2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
SMILESCc1cc(Br)c(CC#N)cc1Cl
InChIInChI=1S/C9H7BrClN/c1-6-4-8(10)7(2-3-12)5-9(6)11/h4-5H,2H2,1H3
InChIKeyFXFPZSAAZVVDLN-UHFFFAOYSA-N
MW244.52 g/mol
LogP3.48
Rot. Bonds1

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

2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile (PubChem CID 131590778) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
PubChem CID131590778
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
SMILESCc1cc(Br)c(CC#N)cc1Cl
InChIInChI=1S/C9H7BrClN/c1-6-4-8(10)7(2-3-12)5-9(6)11/h4-5H,2H2,1H3
InChIKeyFXFPZSAAZVVDLN-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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Related Compounds

2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
CID 131368499
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
CID 171003810
2-(5-bromo-2-methyl-4-pyridinyl)acetonitrile
CID 130848882
2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
CID 171004334
3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile
CID 130551270
2-(2,3-dibromo-5-chlorophenyl)acetonitrile
CID 171009483
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile (CID 131590778) is 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile is Cc1cc(Br)c(CC#N)cc1Cl.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile?
The InChIKey is FXFPZSAAZVVDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c1-6-4-8(10)7(2-3-12)5-9(6)11/h4-5H,2H2,1H3.
What are the key properties of 2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile?
2-(2-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-(2-bromo-5-chloro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 131590778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).