2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile

C13H13NO — CID 21431782

IUPAC2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)C2CCC2)cc1
InChIInChI=1S/C13H13NO/c14-9-8-10-4-6-12(7-5-10)13(15)11-2-1-3-11/h4-7,11H,1-3,8H2
InChIKeyOFISZWXRFUMWQC-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile

2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile (PubChem CID 21431782) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
PubChem CID21431782
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)C2CCC2)cc1
InChIInChI=1S/C13H13NO/c14-9-8-10-4-6-12(7-5-10)13(15)11-2-1-3-11/h4-7,11H,1-3,8H2
InChIKeyOFISZWXRFUMWQC-UHFFFAOYSA-N
XLogP2.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
CID 171946365
cyclopentyl 4-(cyanomethyl)benzoate
CID 82179698
9H-fluoren-9-ylmethyl 3-[4-(cyanomethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946372
(4-butylphenyl)-cyclobutylmethanone;ethane
CID 177148339
2-(4-benzoylphenyl)acetonitrile
CID 12827846
cyclopentyl-(4-pentylphenyl)methanone
CID 146007805
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546510
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
(4-bromophenyl)-cycloheptylmethanone
CID 63492666
2-chloro-4-(cyclobutanecarbonyl)benzonitrile
CID 138109981
4-(cyclobutanecarbonyl)-2-fluorobenzonitrile
CID 130136934
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile (CID 21431782) is 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile is N#CCc1ccc(C(=O)C2CCC2)cc1.
What is the InChIKey of 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile?
The InChIKey is OFISZWXRFUMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c14-9-8-10-4-6-12(7-5-10)13(15)11-2-1-3-11/h4-7,11H,1-3,8H2.
What are the key properties of 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile?
2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile is sourced from PubChem (CID 21431782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).