3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid

C9H12N2O2 — CID 77005713

IUPAC3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccnc1C
InChIInChI=1S/C9H12N2O2/c1-7(5-9(12)13)6-11-4-3-10-8(11)2/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyYWSSBVQXAOCDDR-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.22
Rot. Bonds3

About 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid

3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid (PubChem CID 77005713) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid
PubChem CID77005713
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccnc1C
InChIInChI=1S/C9H12N2O2/c1-7(5-9(12)13)6-11-4-3-10-8(11)2/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyYWSSBVQXAOCDDR-UHFFFAOYSA-N
XLogP1.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.22
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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Related Compounds

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3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid
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7-(2-methylimidazol-1-yl)heptanoic acid
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3-methyl-4-pyrazol-1-ylbut-2-enoic acid
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N-[(2E,4E)-5-[(2-methylimidazol-1-yl)methyl]hepta-2,4,6-trien-3-yl]acetamide
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1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid (CID 77005713) is 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1ccnc1C.
What is the InChIKey of 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid?
The InChIKey is YWSSBVQXAOCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(5-9(12)13)6-11-4-3-10-8(11)2/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid?
3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77005713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).