3-(4-cyanobutanoyl)benzonitrile

C12H10N2O — CID 24723832

IUPAC3-(4-cyanobutanoyl)benzonitrile
SMILESN#CCCCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H10N2O/c13-7-2-1-6-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,6H2
InChIKeyYNEOODHLLFNBGN-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.43
Rot. Bonds4

About 3-(4-cyanobutanoyl)benzonitrile

3-(4-cyanobutanoyl)benzonitrile (PubChem CID 24723832) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(4-cyanobutanoyl)benzonitrile.

Molecular Properties

Compound Name3-(4-cyanobutanoyl)benzonitrile
PubChem CID24723832
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-(4-cyanobutanoyl)benzonitrile
SMILESN#CCCCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H10N2O/c13-7-2-1-6-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,6H2
InChIKeyYNEOODHLLFNBGN-UHFFFAOYSA-N
XLogP2.43
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
3-(2-cyanoacetyl)benzonitrile
CID 23423882
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-cyanopropyl 3-cyanobenzoate
CID 46573563
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
CID 24726384
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
3-[3-(2-methylphenyl)propanoyl]benzonitrile
CID 24725616

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanobutanoyl)benzonitrile?
The IUPAC name of 3-(4-cyanobutanoyl)benzonitrile (CID 24723832) is 3-(4-cyanobutanoyl)benzonitrile.
What is the SMILES notation for 3-(4-cyanobutanoyl)benzonitrile?
The canonical SMILES for 3-(4-cyanobutanoyl)benzonitrile is N#CCCCC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(4-cyanobutanoyl)benzonitrile?
The InChIKey is YNEOODHLLFNBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-7-2-1-6-12(15)11-5-3-4-10(8-11)9-14/h3-5,8H,1-2,6H2.
What are the key properties of 3-(4-cyanobutanoyl)benzonitrile?
3-(4-cyanobutanoyl)benzonitrile has a molecular weight of 198.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanobutanoyl)benzonitrile is sourced from PubChem (CID 24723832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).