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

C7H8N2O2 — CID 11084060

IUPAC(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid
SMILESCn1cnc(/C=C/C(=O)O)c1
InChIInChI=1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+
InChIKeyWBKTZOKHVUJKIP-NSCUHMNNSA-N
MW152.15 g/mol
LogP0.52
Rot. Bonds2

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

(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid (PubChem CID 11084060) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid
PubChem CID11084060
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid
SMILESCn1cnc(/C=C/C(=O)O)c1
InChIInChI=1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+
InChIKeyWBKTZOKHVUJKIP-NSCUHMNNSA-N
XLogP0.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid (CID 11084060) is (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid is Cn1cnc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is WBKTZOKHVUJKIP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid?
(E)-3-(1-methylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.52, 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 is sourced from PubChem (CID 11084060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).