2-(1-acetylcyclopropyl)benzonitrile

C12H11NO — CID 117047181

IUPAC2-(1-acetylcyclopropyl)benzonitrile
SMILESCC(=O)C1(c2ccccc2C#N)CC1
InChIInChI=1S/C12H11NO/c1-9(14)12(6-7-12)11-5-3-2-4-10(11)8-13/h2-5H,6-7H2,1H3
InChIKeyMGEHHMDNTFLLNF-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.18
Rot. Bonds2

About 2-(1-acetylcyclopropyl)benzonitrile

2-(1-acetylcyclopropyl)benzonitrile (PubChem CID 117047181) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(1-acetylcyclopropyl)benzonitrile.

Molecular Properties

Compound Name2-(1-acetylcyclopropyl)benzonitrile
PubChem CID117047181
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name2-(1-acetylcyclopropyl)benzonitrile
SMILESCC(=O)C1(c2ccccc2C#N)CC1
InChIInChI=1S/C12H11NO/c1-9(14)12(6-7-12)11-5-3-2-4-10(11)8-13/h2-5H,6-7H2,1H3
InChIKeyMGEHHMDNTFLLNF-UHFFFAOYSA-N
XLogP2.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyanophenyl)cyclopropane-1-carbonyl chloride
CID 117047182
1-(2-cyanophenyl)cyclopentane-1-carbonyl chloride
CID 117047162
1-(2-cyanophenyl)-N-hydroxycyclopentane-1-carboxamide
CID 86273933
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
2-(1-cyanocyclopentyl)benzonitrile
CID 117047164
2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile
CID 125425746
2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile
CID 172583805
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
3-methyl-2-(1-phenylcyclopropanecarbonyl)butanenitrile
CID 62880714
N-(2-cyanophenyl)-1-(1H-indol-3-yl)cyclopropane-1-carboxamide
CID 113209251
methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate
CID 155973059
methyl 1-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]phenyl]cyclopropane-1-carboxylate
CID 144572149

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylcyclopropyl)benzonitrile?
The IUPAC name of 2-(1-acetylcyclopropyl)benzonitrile (CID 117047181) is 2-(1-acetylcyclopropyl)benzonitrile.
What is the SMILES notation for 2-(1-acetylcyclopropyl)benzonitrile?
The canonical SMILES for 2-(1-acetylcyclopropyl)benzonitrile is CC(=O)C1(c2ccccc2C#N)CC1.
What is the InChIKey of 2-(1-acetylcyclopropyl)benzonitrile?
The InChIKey is MGEHHMDNTFLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-9(14)12(6-7-12)11-5-3-2-4-10(11)8-13/h2-5H,6-7H2,1H3.
What are the key properties of 2-(1-acetylcyclopropyl)benzonitrile?
2-(1-acetylcyclopropyl)benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylcyclopropyl)benzonitrile is sourced from PubChem (CID 117047181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).