2-(2-bromo-5-methoxyphenyl)acetonitrile

C9H8BrNO — CID 639666

IUPAC2-(2-bromo-5-methoxyphenyl)acetonitrile
SMILESCOc1ccc(Br)c(CC#N)c1
InChIInChI=1S/C9H8BrNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3
InChIKeyVSSZEBGUCILFSV-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.52
Rot. Bonds2

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

2-(2-bromo-5-methoxyphenyl)acetonitrile (PubChem CID 639666) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)acetonitrile
PubChem CID639666
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-(2-bromo-5-methoxyphenyl)acetonitrile
SMILESCOc1ccc(Br)c(CC#N)c1
InChIInChI=1S/C9H8BrNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3
InChIKeyVSSZEBGUCILFSV-UHFFFAOYSA-N
XLogP2.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)acetonitrile (CID 639666) is 2-(2-bromo-5-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)acetonitrile is COc1ccc(Br)c(CC#N)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)acetonitrile?
The InChIKey is VSSZEBGUCILFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)acetonitrile?
2-(2-bromo-5-methoxyphenyl)acetonitrile has a molecular weight of 226.07 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)acetonitrile is sourced from PubChem (CID 639666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).