(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

C13H13ClN2O2 — CID 6438130

IUPAC(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;
InChIKeyCWKFWBJJNNPGAM-IPZCTEOASA-N
MW264.71 g/mol
LogP2.45
Rot. Bonds4

About (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride

(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 6438130) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID6438130
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;
InChIKeyCWKFWBJJNNPGAM-IPZCTEOASA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.45
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-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 6438130) is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is CWKFWBJJNNPGAM-IPZCTEOASA-N. The full InChI is InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 264.71 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 6438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).