2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid

C12H15NO3 — CID 114619096

IUPAC2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid
SMILESC=C(C)Cn1c(C)c(C(=O)O)c(C)cc1=O
InChIInChI=1S/C12H15NO3/c1-7(2)6-13-9(4)11(12(15)16)8(3)5-10(13)14/h5H,1,6H2,2-4H3,(H,15,16)
InChIKeyMKOAQHNVHKTYBQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.74
Rot. Bonds3

About 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid

2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 114619096) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid
PubChem CID114619096
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid
SMILESC=C(C)Cn1c(C)c(C(=O)O)c(C)cc1=O
InChIInChI=1S/C12H15NO3/c1-7(2)6-13-9(4)11(12(15)16)8(3)5-10(13)14/h5H,1,6H2,2-4H3,(H,15,16)
InChIKeyMKOAQHNVHKTYBQ-UHFFFAOYSA-N
XLogP1.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid (CID 114619096) is 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid is C=C(C)Cn1c(C)c(C(=O)O)c(C)cc1=O.
What is the InChIKey of 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is MKOAQHNVHKTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7(2)6-13-9(4)11(12(15)16)8(3)5-10(13)14/h5H,1,6H2,2-4H3,(H,15,16).
What are the key properties of 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid?
2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 114619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).