2-(2-imidazol-1-ylphenyl)prop-2-enoic acid

C12H10N2O2 — CID 66961223

IUPAC2-(2-imidazol-1-ylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1-n1ccnc1
InChIInChI=1S/C12H10N2O2/c1-9(12(15)16)10-4-2-3-5-11(10)14-7-6-13-8-14/h2-8H,1H2,(H,15,16)
InChIKeyRBPHUBTTWJDVNO-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds3

About 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid

2-(2-imidazol-1-ylphenyl)prop-2-enoic acid (PubChem CID 66961223) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-imidazol-1-ylphenyl)prop-2-enoic acid
PubChem CID66961223
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(2-imidazol-1-ylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1-n1ccnc1
InChIInChI=1S/C12H10N2O2/c1-9(12(15)16)10-4-2-3-5-11(10)14-7-6-13-8-14/h2-8H,1H2,(H,15,16)
InChIKeyRBPHUBTTWJDVNO-UHFFFAOYSA-N
XLogP1.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-imidazol-1-ylphenyl)propan-1-one
CID 18474619
2-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 69134424
bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
CID 162028325
(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid
CID 29019169
(5-fluoro-2-imidazol-1-ylphenyl)-phenylmethanone
CID 21497380
(5-bromo-2-imidazol-1-ylphenyl)-(2-chlorophenyl)methanone
CID 21497412
1-[2,3-di(imidazol-1-yl)phenyl]imidazole
CID 141435532
(4-chloro-2-imidazol-1-ylphenyl)-phenylmethanone
CID 21497416
2-imidazol-1-ylaniline;dihydrochloride
CID 46786017
N-(2-imidazol-1-ylphenyl)imidazole-1-carboxamide
CID 81257478
2-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride
CID 154814577
N-(2-imidazol-1-ylphenyl)-2-methoxybenzamide
CID 12911562

Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid (CID 66961223) is 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid is C=C(C(=O)O)c1ccccc1-n1ccnc1.
What is the InChIKey of 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
The InChIKey is RBPHUBTTWJDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-9(12(15)16)10-4-2-3-5-11(10)14-7-6-13-8-14/h2-8H,1H2,(H,15,16).
What are the key properties of 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
2-(2-imidazol-1-ylphenyl)prop-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 66961223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).