2-(4-bromophenyl)propanenitrile

C9H8BrN — CID 10750927

IUPAC2-(4-bromophenyl)propanenitrile
SMILESCC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKeyFSSOXPFLDSMDKO-UHFFFAOYSA-N
MW210.07 g/mol
LogP3.08
Rot. Bonds1

About 2-(4-bromophenyl)propanenitrile

2-(4-bromophenyl)propanenitrile (PubChem CID 10750927) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)propanenitrile
PubChem CID10750927
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-(4-bromophenyl)propanenitrile
SMILESCC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKeyFSSOXPFLDSMDKO-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)propanenitrile?
The IUPAC name of 2-(4-bromophenyl)propanenitrile (CID 10750927) is 2-(4-bromophenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)propanenitrile?
The canonical SMILES for 2-(4-bromophenyl)propanenitrile is CC(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)propanenitrile?
The InChIKey is FSSOXPFLDSMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3.
What are the key properties of 2-(4-bromophenyl)propanenitrile?
2-(4-bromophenyl)propanenitrile has a molecular weight of 210.07 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propanenitrile is sourced from PubChem (CID 10750927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).