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

C9H8BrN — CID 12056531

IUPAC2-(5-bromo-2-methylphenyl)acetonitrile
SMILESCc1ccc(Br)cc1CC#N
InChIInChI=1S/C9H8BrN/c1-7-2-3-9(10)6-8(7)4-5-11/h2-3,6H,4H2,1H3
InChIKeyCNMZUCWQQWFUML-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.82
Rot. Bonds1

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

2-(5-bromo-2-methylphenyl)acetonitrile (PubChem CID 12056531) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)acetonitrile
PubChem CID12056531
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-(5-bromo-2-methylphenyl)acetonitrile
SMILESCc1ccc(Br)cc1CC#N
InChIInChI=1S/C9H8BrN/c1-7-2-3-9(10)6-8(7)4-5-11/h2-3,6H,4H2,1H3
InChIKeyCNMZUCWQQWFUML-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
CID 177006757
3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 116927701
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile
CID 84802985
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
CID 162341398
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-methylphenyl)acetonitrile (CID 12056531) is 2-(5-bromo-2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)acetonitrile is Cc1ccc(Br)cc1CC#N.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)acetonitrile?
The InChIKey is CNMZUCWQQWFUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-7-2-3-9(10)6-8(7)4-5-11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)acetonitrile?
2-(5-bromo-2-methylphenyl)acetonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)acetonitrile is sourced from PubChem (CID 12056531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).