(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid

C12H10N2O2 — CID 29019169

IUPAC(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1-n1ccnc1
InChIInChI=1S/C12H10N2O2/c15-12(16)6-5-10-3-1-2-4-11(10)14-8-7-13-9-14/h1-9H,(H,15,16)/b6-5+
InChIKeyBGJTXDAFDQTVIQ-AATRIKPKSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds3

About (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid

(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid (PubChem CID 29019169) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid
PubChem CID29019169
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1-n1ccnc1
InChIInChI=1S/C12H10N2O2/c15-12(16)6-5-10-3-1-2-4-11(10)14-8-7-13-9-14/h1-9H,(H,15,16)/b6-5+
InChIKeyBGJTXDAFDQTVIQ-AATRIKPKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid (CID 29019169) is (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccccc1-n1ccnc1.
What is the InChIKey of (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
The InChIKey is BGJTXDAFDQTVIQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-12(16)6-5-10-3-1-2-4-11(10)14-8-7-13-9-14/h1-9H,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid?
(E)-3-(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 (E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 29019169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).