(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride

C7H9ClN2O2 — CID 67590957

IUPAC(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride
SMILESCl.Cn1cnc(/C=C/C(=O)O)c1
InChIInChI=1S/C7H8N2O2.ClH/c1-9-4-6(8-5-9)2-3-7(10)11;/h2-5H,1H3,(H,10,11);1H/b3-2+;
InChIKeyWVHBRHOUQUGHKG-SQQVDAMQSA-N
MW188.61 g/mol
LogP0.94
Rot. Bonds2

About (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride

(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride (PubChem CID 67590957) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride
PubChem CID67590957
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride
SMILESCl.Cn1cnc(/C=C/C(=O)O)c1
InChIInChI=1S/C7H8N2O2.ClH/c1-9-4-6(8-5-9)2-3-7(10)11;/h2-5H,1H3,(H,10,11);1H/b3-2+;
InChIKeyWVHBRHOUQUGHKG-SQQVDAMQSA-N
XLogP0.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.94
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-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride (CID 67590957) is (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride is Cl.Cn1cnc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride?
The InChIKey is WVHBRHOUQUGHKG-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H8N2O2.ClH/c1-9-4-6(8-5-9)2-3-7(10)11;/h2-5H,1H3,(H,10,11);1H/b3-2+;.
What are the key properties of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride?
(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 188.61 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 67590957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).