3-(2-bromo-4-methylphenyl)propanenitrile

C10H10BrN — CID 82054480

IUPAC3-(2-bromo-4-methylphenyl)propanenitrile
SMILESCc1ccc(CCC#N)c(Br)c1
InChIInChI=1S/C10H10BrN/c1-8-4-5-9(3-2-6-12)10(11)7-8/h4-5,7H,2-3H2,1H3
InChIKeyJVXYGMCQVGJVGQ-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.21
Rot. Bonds2

About 3-(2-bromo-4-methylphenyl)propanenitrile

3-(2-bromo-4-methylphenyl)propanenitrile (PubChem CID 82054480) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)propanenitrile
PubChem CID82054480
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name3-(2-bromo-4-methylphenyl)propanenitrile
SMILESCc1ccc(CCC#N)c(Br)c1
InChIInChI=1S/C10H10BrN/c1-8-4-5-9(3-2-6-12)10(11)7-8/h4-5,7H,2-3H2,1H3
InChIKeyJVXYGMCQVGJVGQ-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-but-3-ynyl-4-methylbenzene
CID 83924480
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
2-bromo-1-hex-3-ynyl-4-methylbenzene
CID 83924484
3-(2-chloro-5-methylphenyl)propanenitrile
CID 131214076
(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 93195030
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
CID 130850533
4-(2-fluoro-4-methylphenyl)butanenitrile
CID 83925764
4-(2-bromo-4-methylphenyl)butanethioamide
CID 83924462
3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
3-(2-ethyl-5-iodophenyl)propanenitrile
CID 131168201

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)propanenitrile?
The IUPAC name of 3-(2-bromo-4-methylphenyl)propanenitrile (CID 82054480) is 3-(2-bromo-4-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)propanenitrile?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)propanenitrile is Cc1ccc(CCC#N)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)propanenitrile?
The InChIKey is JVXYGMCQVGJVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-8-4-5-9(3-2-6-12)10(11)7-8/h4-5,7H,2-3H2,1H3.
What are the key properties of 3-(2-bromo-4-methylphenyl)propanenitrile?
3-(2-bromo-4-methylphenyl)propanenitrile has a molecular weight of 224.10 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)propanenitrile is sourced from PubChem (CID 82054480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).