(E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride

C6H7ClN2O2 — CID 53230927

IUPAC(E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ncc[nH]1
InChIInChI=1S/C6H6N2O2.ClH/c9-6(10)2-1-5-7-3-4-8-5;/h1-4H,(H,7,8)(H,9,10);1H/b2-1+;
InChIKeyZKYURINWZYDTFA-TYYBGVCCSA-N
MW174.59 g/mol
LogP0.93
Rot. Bonds2

About (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride

(E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride (PubChem CID 53230927) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride
PubChem CID53230927
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name(E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ncc[nH]1
InChIInChI=1S/C6H6N2O2.ClH/c9-6(10)2-1-5-7-3-4-8-5;/h1-4H,(H,7,8)(H,9,10);1H/b2-1+;
InChIKeyZKYURINWZYDTFA-TYYBGVCCSA-N
XLogP0.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 50.93
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-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride (CID 53230927) is (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ncc[nH]1.
What is the InChIKey of (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride?
The InChIKey is ZKYURINWZYDTFA-TYYBGVCCSA-N. The full InChI is InChI=1S/C6H6N2O2.ClH/c9-6(10)2-1-5-7-3-4-8-5;/h1-4H,(H,7,8)(H,9,10);1H/b2-1+;.
What are the key properties of (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride?
(E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 174.59 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-2-yl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 53230927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).