4-(4-cyanobutanoyl)benzonitrile

C12H10N2O — CID 24723827

IUPAC4-(4-cyanobutanoyl)benzonitrile
SMILESN#CCCCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H10N2O/c13-8-2-1-3-12(15)11-6-4-10(9-14)5-7-11/h4-7H,1-3H2
InChIKeyQODAPABTZAYCQC-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.43
Rot. Bonds4

About 4-(4-cyanobutanoyl)benzonitrile

4-(4-cyanobutanoyl)benzonitrile (PubChem CID 24723827) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-(4-cyanobutanoyl)benzonitrile.

Molecular Properties

Compound Name4-(4-cyanobutanoyl)benzonitrile
PubChem CID24723827
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name4-(4-cyanobutanoyl)benzonitrile
SMILESN#CCCCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H10N2O/c13-8-2-1-3-12(15)11-6-4-10(9-14)5-7-11/h4-7H,1-3H2
InChIKeyQODAPABTZAYCQC-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

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
CID 21396437
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
4-(3-bromo-4-hydroxybutanoyl)benzonitrile
CID 67339749
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobutanoyl)benzonitrile?
The IUPAC name of 4-(4-cyanobutanoyl)benzonitrile (CID 24723827) is 4-(4-cyanobutanoyl)benzonitrile.
What is the SMILES notation for 4-(4-cyanobutanoyl)benzonitrile?
The canonical SMILES for 4-(4-cyanobutanoyl)benzonitrile is N#CCCCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanobutanoyl)benzonitrile?
The InChIKey is QODAPABTZAYCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-8-2-1-3-12(15)11-6-4-10(9-14)5-7-11/h4-7H,1-3H2.
What are the key properties of 4-(4-cyanobutanoyl)benzonitrile?
4-(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 4-(4-cyanobutanoyl)benzonitrile is sourced from PubChem (CID 24723827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).