3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile

C12H10BrNO — CID 169476108

IUPAC3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C=CCBr)c1
InChIInChI=1S/C12H10BrNO/c13-7-2-4-10-3-1-5-11(9-10)12(15)6-8-14/h1-5,9H,6-7H2
InChIKeyHCLAFEFAWWWDBC-UHFFFAOYSA-N
MW264.12 g/mol
LogP3.19
Rot. Bonds4

About 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile

3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile (PubChem CID 169476108) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile
PubChem CID169476108
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C=CCBr)c1
InChIInChI=1S/C12H10BrNO/c13-7-2-4-10-3-1-5-11(9-10)12(15)6-8-14/h1-5,9H,6-7H2
InChIKeyHCLAFEFAWWWDBC-UHFFFAOYSA-N
XLogP3.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile 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-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile (CID 169476108) is 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1cccc(C=CCBr)c1.
What is the InChIKey of 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile?
The InChIKey is HCLAFEFAWWWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO/c13-7-2-4-10-3-1-5-11(9-10)12(15)6-8-14/h1-5,9H,6-7H2.
What are the key properties of 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile?
3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile has a molecular weight of 264.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 169476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).