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

C13H15ClN2O3 — CID 70548690

IUPAC(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)/C=C/c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C13H12N2O2.ClH.H2O/c16-13(17)6-5-10-1-3-11(4-2-10)9-12-14-7-8-15-12;;/h1-8H,9H2,(H,14,15)(H,16,17);1H;1H2/b6-5+;;
InChIKeyBVGINDBNCSPHPC-TXOOBNKBSA-N
MW282.73 g/mol
LogP1.70
Rot. Bonds4

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

(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride (PubChem CID 70548690) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride
PubChem CID70548690
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)/C=C/c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C13H12N2O2.ClH.H2O/c16-13(17)6-5-10-1-3-11(4-2-10)9-12-14-7-8-15-12;;/h1-8H,9H2,(H,14,15)(H,16,17);1H;1H2/b6-5+;;
InChIKeyBVGINDBNCSPHPC-TXOOBNKBSA-N
XLogP1.70
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride?
The IUPAC name of (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride (CID 70548690) is (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride.
What is the SMILES notation for (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride?
The canonical SMILES for (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride is Cl.O.O=C(O)/C=C/c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride?
The InChIKey is BVGINDBNCSPHPC-TXOOBNKBSA-N. The full InChI is InChI=1S/C13H12N2O2.ClH.H2O/c16-13(17)6-5-10-1-3-11(4-2-10)9-12-14-7-8-15-12;;/h1-8H,9H2,(H,14,15)(H,16,17);1H;1H2/b6-5+;;.
What are the key properties of (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride?
(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride has a molecular weight of 282.73 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enoic acid;hydrate;hydrochloride is sourced from PubChem (CID 70548690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).