2-bromo-2-(3-methylphenyl)acetonitrile

C9H8BrN — CID 58786600

IUPAC2-bromo-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(Br)C#N)c1
InChIInChI=1S/C9H8BrN/c1-7-3-2-4-8(5-7)9(10)6-11/h2-5,9H,1H3
InChIKeyJXIYDOUEZJRNPI-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.95
Rot. Bonds1

About 2-bromo-2-(3-methylphenyl)acetonitrile

2-bromo-2-(3-methylphenyl)acetonitrile (PubChem CID 58786600) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-bromo-2-(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(3-methylphenyl)acetonitrile
PubChem CID58786600
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-bromo-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(Br)C#N)c1
InChIInChI=1S/C9H8BrN/c1-7-3-2-4-8(5-7)9(10)6-11/h2-5,9H,1H3
InChIKeyJXIYDOUEZJRNPI-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromoprop-2-ynyl)-3-methylbenzene
CID 174730915
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
3-(3-methylphenyl)pentanedinitrile
CID 20546281
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
CID 43186379
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
2-bromo-2-phenylacetonitrile;ethanol
CID 174663547

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-methylphenyl)acetonitrile?
The IUPAC name of 2-bromo-2-(3-methylphenyl)acetonitrile (CID 58786600) is 2-bromo-2-(3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(3-methylphenyl)acetonitrile?
The canonical SMILES for 2-bromo-2-(3-methylphenyl)acetonitrile is Cc1cccc(C(Br)C#N)c1.
What is the InChIKey of 2-bromo-2-(3-methylphenyl)acetonitrile?
The InChIKey is JXIYDOUEZJRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-7-3-2-4-8(5-7)9(10)6-11/h2-5,9H,1H3.
What are the key properties of 2-bromo-2-(3-methylphenyl)acetonitrile?
2-bromo-2-(3-methylphenyl)acetonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-methylphenyl)acetonitrile is sourced from PubChem (CID 58786600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).