3-(4-oxopentanoyl)benzonitrile

C12H11NO2 — CID 43608274

IUPAC3-(4-oxopentanoyl)benzonitrile
SMILESCC(=O)CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11NO2/c1-9(14)5-6-12(15)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3
InChIKeyKPFBNKJTDZNXEP-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.11
Rot. Bonds4

About 3-(4-oxopentanoyl)benzonitrile

3-(4-oxopentanoyl)benzonitrile (PubChem CID 43608274) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(4-oxopentanoyl)benzonitrile.

Molecular Properties

Compound Name3-(4-oxopentanoyl)benzonitrile
PubChem CID43608274
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-(4-oxopentanoyl)benzonitrile
SMILESCC(=O)CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11NO2/c1-9(14)5-6-12(15)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3
InChIKeyKPFBNKJTDZNXEP-UHFFFAOYSA-N
XLogP2.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxopentanoyl)benzonitrile?
The IUPAC name of 3-(4-oxopentanoyl)benzonitrile (CID 43608274) is 3-(4-oxopentanoyl)benzonitrile.
What is the SMILES notation for 3-(4-oxopentanoyl)benzonitrile?
The canonical SMILES for 3-(4-oxopentanoyl)benzonitrile is CC(=O)CCC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(4-oxopentanoyl)benzonitrile?
The InChIKey is KPFBNKJTDZNXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9(14)5-6-12(15)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-(4-oxopentanoyl)benzonitrile?
3-(4-oxopentanoyl)benzonitrile has a molecular weight of 201.22 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopentanoyl)benzonitrile is sourced from PubChem (CID 43608274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).