3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile

C11H12BrNO — CID 68530926

IUPAC3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
SMILESCOc1cc(CCC#N)c(Br)cc1C
InChIInChI=1S/C11H12BrNO/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h6-7H,3-4H2,1-2H3
InChIKeyCDXMHZYGUSQBEL-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.22
Rot. Bonds3

About 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile

3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile (PubChem CID 68530926) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
PubChem CID68530926
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
SMILESCOc1cc(CCC#N)c(Br)cc1C
InChIInChI=1S/C11H12BrNO/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h6-7H,3-4H2,1-2H3
InChIKeyCDXMHZYGUSQBEL-UHFFFAOYSA-N
XLogP3.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate
CID 144790509
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
1-bromo-4-methoxy-2,5-dimethylbenzene;hydrobromide
CID 157211395
3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile?
The IUPAC name of 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile (CID 68530926) is 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile?
The canonical SMILES for 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile is COc1cc(CCC#N)c(Br)cc1C.
What is the InChIKey of 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile?
The InChIKey is CDXMHZYGUSQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h6-7H,3-4H2,1-2H3.
What are the key properties of 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile?
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile has a molecular weight of 254.13 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile is sourced from PubChem (CID 68530926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).