3-(4-bromophenyl)propanenitrile

C9H8BrN — CID 2735611

IUPAC3-(4-bromophenyl)propanenitrile
SMILESN#CCCc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKeyQAWLKTDBUQOFEF-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.91
Rot. Bonds2

About 3-(4-bromophenyl)propanenitrile

3-(4-bromophenyl)propanenitrile (PubChem CID 2735611) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 3-(4-bromophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)propanenitrile
PubChem CID2735611
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name3-(4-bromophenyl)propanenitrile
SMILESN#CCCc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKeyQAWLKTDBUQOFEF-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)propanenitrile?
The IUPAC name of 3-(4-bromophenyl)propanenitrile (CID 2735611) is 3-(4-bromophenyl)propanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)propanenitrile?
The canonical SMILES for 3-(4-bromophenyl)propanenitrile is N#CCCc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)propanenitrile?
The InChIKey is QAWLKTDBUQOFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2.
What are the key properties of 3-(4-bromophenyl)propanenitrile?
3-(4-bromophenyl)propanenitrile has a molecular weight of 210.07 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)propanenitrile is sourced from PubChem (CID 2735611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).