1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid

C8H11NO3 — CID 23008812

IUPAC1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)CCN1C
InChIInChI=1S/C8H11NO3/c1-5-7(8(11)12)6(10)3-4-9(5)2/h3-4H2,1-2H3,(H,11,12)
InChIKeyMQSRPPATZJWXRM-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds1

About 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid

1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid (PubChem CID 23008812) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid
PubChem CID23008812
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)CCN1C
InChIInChI=1S/C8H11NO3/c1-5-7(8(11)12)6(10)3-4-9(5)2/h3-4H2,1-2H3,(H,11,12)
InChIKeyMQSRPPATZJWXRM-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid?
The IUPAC name of 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid (CID 23008812) is 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid is CC1=C(C(=O)O)C(=O)CCN1C.
What is the InChIKey of 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid?
The InChIKey is MQSRPPATZJWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-7(8(11)12)6(10)3-4-9(5)2/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid?
1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-oxo-2,3-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 23008812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).