2-(4-cyanobenzoyl)butanoic acid

C12H11NO3 — CID 67830865

IUPAC2-(4-cyanobenzoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO3/c1-2-10(12(15)16)11(14)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H,15,16)
InChIKeyBWIQYORTLMQKKH-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.85
Rot. Bonds4

About 2-(4-cyanobenzoyl)butanoic acid

2-(4-cyanobenzoyl)butanoic acid (PubChem CID 67830865) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(4-cyanobenzoyl)butanoic acid.

Molecular Properties

Compound Name2-(4-cyanobenzoyl)butanoic acid
PubChem CID67830865
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(4-cyanobenzoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO3/c1-2-10(12(15)16)11(14)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H,15,16)
InChIKeyBWIQYORTLMQKKH-UHFFFAOYSA-N
XLogP1.85
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
4-(2-bromopropanoyl)benzonitrile
CID 22563379
7-(4-cyanobenzoyl)-8-oxononanoic acid
CID 172708638
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
CID 62030456
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
4-(2-pyrrolidin-1-ylpentanoyl)benzonitrile
CID 11550626
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-triethylsilylcarbonylbenzonitrile
CID 11413901
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
2-(4-cyanophenoxy)-3-hydroxypentanoic acid
CID 18408234

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanobenzoyl)butanoic acid?
The IUPAC name of 2-(4-cyanobenzoyl)butanoic acid (CID 67830865) is 2-(4-cyanobenzoyl)butanoic acid.
What is the SMILES notation for 2-(4-cyanobenzoyl)butanoic acid?
The canonical SMILES for 2-(4-cyanobenzoyl)butanoic acid is CCC(C(=O)O)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanobenzoyl)butanoic acid?
The InChIKey is BWIQYORTLMQKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-10(12(15)16)11(14)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H,15,16).
What are the key properties of 2-(4-cyanobenzoyl)butanoic acid?
2-(4-cyanobenzoyl)butanoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanobenzoyl)butanoic acid is sourced from PubChem (CID 67830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).