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

C8H10N2O2 — CID 45088883

IUPAC(E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid
SMILESC/C(=C\c1cncn1C)C(=O)O
InChIInChI=1S/C8H10N2O2/c1-6(8(11)12)3-7-4-9-5-10(7)2/h3-5H,1-2H3,(H,11,12)/b6-3+
InChIKeyOASSUDRXFIZFFD-ZZXKWVIFSA-N
MW166.18 g/mol
LogP0.91
Rot. Bonds2

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

(E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid (PubChem CID 45088883) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid
PubChem CID45088883
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid
SMILESC/C(=C\c1cncn1C)C(=O)O
InChIInChI=1S/C8H10N2O2/c1-6(8(11)12)3-7-4-9-5-10(7)2/h3-5H,1-2H3,(H,11,12)/b6-3+
InChIKeyOASSUDRXFIZFFD-ZZXKWVIFSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.91
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)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid (CID 45088883) is (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid is C/C(=C\c1cncn1C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is OASSUDRXFIZFFD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(8(11)12)3-7-4-9-5-10(7)2/h3-5H,1-2H3,(H,11,12)/b6-3+.
What are the key properties of (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid?
(E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(3-methylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 45088883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).