3-benzoylpent-4-enenitrile

C12H11NO — CID 102001574

IUPAC3-benzoylpent-4-enenitrile
SMILESC=CC(CC#N)C(=O)c1ccccc1
InChIInChI=1S/C12H11NO/c1-2-10(8-9-13)12(14)11-6-4-3-5-7-11/h2-7,10H,1,8H2
InChIKeyWCRHDSHJGSDALS-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.59
Rot. Bonds4

About 3-benzoylpent-4-enenitrile

3-benzoylpent-4-enenitrile (PubChem CID 102001574) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-benzoylpent-4-enenitrile.

Molecular Properties

Compound Name3-benzoylpent-4-enenitrile
PubChem CID102001574
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-benzoylpent-4-enenitrile
SMILESC=CC(CC#N)C(=O)c1ccccc1
InChIInChI=1S/C12H11NO/c1-2-10(8-9-13)12(14)11-6-4-3-5-7-11/h2-7,10H,1,8H2
InChIKeyWCRHDSHJGSDALS-UHFFFAOYSA-N
XLogP2.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoylpent-4-enenitrile?
The IUPAC name of 3-benzoylpent-4-enenitrile (CID 102001574) is 3-benzoylpent-4-enenitrile.
What is the SMILES notation for 3-benzoylpent-4-enenitrile?
The canonical SMILES for 3-benzoylpent-4-enenitrile is C=CC(CC#N)C(=O)c1ccccc1.
What is the InChIKey of 3-benzoylpent-4-enenitrile?
The InChIKey is WCRHDSHJGSDALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-10(8-9-13)12(14)11-6-4-3-5-7-11/h2-7,10H,1,8H2.
What are the key properties of 3-benzoylpent-4-enenitrile?
3-benzoylpent-4-enenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylpent-4-enenitrile is sourced from PubChem (CID 102001574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).