2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid

C13H11NO3 — CID 70111090

IUPAC2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(CC(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C13H11NO3/c14-7-9-3-1-8(2-4-9)5-12(15)10-6-11(10)13(16)17/h1-4,10-11H,5-6H2,(H,16,17)
InChIKeyDKPWBCSJJJCZRV-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.39
Rot. Bonds4

About 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid

2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid (PubChem CID 70111090) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid
PubChem CID70111090
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(CC(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C13H11NO3/c14-7-9-3-1-8(2-4-9)5-12(15)10-6-11(10)13(16)17/h1-4,10-11H,5-6H2,(H,16,17)
InChIKeyDKPWBCSJJJCZRV-UHFFFAOYSA-N
XLogP1.39
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
2-(4-cyanophenyl)-N-(2-methyloxan-4-yl)acetamide
CID 103888163
3-[(4-cyanophenyl)methoxy]cyclobutane-1-carboxylic acid
CID 58557319
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
3-[(4-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031561
4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile
CID 114593200
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
4-(2-oxobut-3-enyl)benzonitrile
CID 142778035
1-(2-methylcyclopropyl)-2-(4-methylphenyl)ethanone
CID 61080285
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919
(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 133114737

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid (CID 70111090) is 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(CC(=O)C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid?
The InChIKey is DKPWBCSJJJCZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c14-7-9-3-1-8(2-4-9)5-12(15)10-6-11(10)13(16)17/h1-4,10-11H,5-6H2,(H,16,17).
What are the key properties of 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid?
2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70111090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).