2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid

C11H13NO3 — CID 77074377

IUPAC2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid
SMILESCC(=CCn1ccc(C)cc1=O)C(=O)O
InChIInChI=1S/C11H13NO3/c1-8-3-5-12(10(13)7-8)6-4-9(2)11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyGZUBZZSSCFDMAD-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.19
Rot. Bonds3

About 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid

2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid (PubChem CID 77074377) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid
PubChem CID77074377
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid
SMILESCC(=CCn1ccc(C)cc1=O)C(=O)O
InChIInChI=1S/C11H13NO3/c1-8-3-5-12(10(13)7-8)6-4-9(2)11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyGZUBZZSSCFDMAD-UHFFFAOYSA-N
XLogP1.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.19
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 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid (CID 77074377) is 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid is CC(=CCn1ccc(C)cc1=O)C(=O)O.
What is the InChIKey of 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid?
The InChIKey is GZUBZZSSCFDMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8-3-5-12(10(13)7-8)6-4-9(2)11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid?
2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid is sourced from PubChem (CID 77074377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).