4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride

C13H13ClN2O2 — CID 12870437

IUPAC4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(/C=C/Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2.ClH/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h1-7,9-10H,8H2,(H,16,17);1H/b2-1+;
InChIKeyRYNPZJFZSGIEQP-TYYBGVCCSA-N
MW264.71 g/mol
LogP2.72
Rot. Bonds4

About 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride

4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride (PubChem CID 12870437) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride
PubChem CID12870437
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(/C=C/Cn2ccnc2)cc1
InChIInChI=1S/C13H12N2O2.ClH/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h1-7,9-10H,8H2,(H,16,17);1H/b2-1+;
InChIKeyRYNPZJFZSGIEQP-TYYBGVCCSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride (CID 12870437) is 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(/C=C/Cn2ccnc2)cc1.
What is the InChIKey of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride?
The InChIKey is RYNPZJFZSGIEQP-TYYBGVCCSA-N. The full InChI is InChI=1S/C13H12N2O2.ClH/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h1-7,9-10H,8H2,(H,16,17);1H/b2-1+;.
What are the key properties of 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride?
4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride has a molecular weight of 264.71 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoic acid;hydrochloride is sourced from PubChem (CID 12870437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).