3-(4-bromophenoxy)propanenitrile

C9H8BrNO — CID 7020697

IUPAC3-(4-bromophenoxy)propanenitrile
SMILESN#CCCOc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKeyJXVPKJBXTXXLPN-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.74
Rot. Bonds3

About 3-(4-bromophenoxy)propanenitrile

3-(4-bromophenoxy)propanenitrile (PubChem CID 7020697) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 3-(4-bromophenoxy)propanenitrile.

Molecular Properties

Compound Name3-(4-bromophenoxy)propanenitrile
PubChem CID7020697
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name3-(4-bromophenoxy)propanenitrile
SMILESN#CCCOc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKeyJXVPKJBXTXXLPN-UHFFFAOYSA-N
XLogP2.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-bromophenoxy)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)propanenitrile?
The IUPAC name of 3-(4-bromophenoxy)propanenitrile (CID 7020697) is 3-(4-bromophenoxy)propanenitrile.
What is the SMILES notation for 3-(4-bromophenoxy)propanenitrile?
The canonical SMILES for 3-(4-bromophenoxy)propanenitrile is N#CCCOc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenoxy)propanenitrile?
The InChIKey is JXVPKJBXTXXLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2.
What are the key properties of 3-(4-bromophenoxy)propanenitrile?
3-(4-bromophenoxy)propanenitrile has a molecular weight of 226.07 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)propanenitrile is sourced from PubChem (CID 7020697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).