2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid

C13H11NO2 — CID 79885899

IUPAC2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccccc1C1CC1)C(=O)O
InChIInChI=1S/C13H11NO2/c14-8-11(13(15)16)7-10-3-1-2-4-12(10)9-5-6-9/h1-4,7,9H,5-6H2,(H,15,16)
InChIKeySQMBPNYWRSJXLJ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.56
Rot. Bonds3

About 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid

2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid (PubChem CID 79885899) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid
PubChem CID79885899
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccccc1C1CC1)C(=O)O
InChIInChI=1S/C13H11NO2/c14-8-11(13(15)16)7-10-3-1-2-4-12(10)9-5-6-9/h1-4,7,9H,5-6H2,(H,15,16)
InChIKeySQMBPNYWRSJXLJ-UHFFFAOYSA-N
XLogP2.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
(E)-3-(2-cyclohexylphenyl)-2-methylprop-2-enoic acid
CID 66903010
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid
CID 112758093
1-cyclopropyl-2-[(E)-2-nitro-2-phenylethenyl]benzene
CID 79971024
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid (CID 79885899) is 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid is N#CC(=Cc1ccccc1C1CC1)C(=O)O.
What is the InChIKey of 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid?
The InChIKey is SQMBPNYWRSJXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c14-8-11(13(15)16)7-10-3-1-2-4-12(10)9-5-6-9/h1-4,7,9H,5-6H2,(H,15,16).
What are the key properties of 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid?
2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid has a molecular weight of 213.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid is sourced from PubChem (CID 79885899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).