1,3-dimethyl-2-oxopyridine-4-carboxylic acid

C8H9NO3 — CID 59067458

IUPAC1,3-dimethyl-2-oxopyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccn(C)c1=O
InChIInChI=1S/C8H9NO3/c1-5-6(8(11)12)3-4-9(2)7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKeyCKAMXAARYJCLLP-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.39
Rot. Bonds1

About 1,3-dimethyl-2-oxopyridine-4-carboxylic acid

1,3-dimethyl-2-oxopyridine-4-carboxylic acid (PubChem CID 59067458) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-oxopyridine-4-carboxylic acid
PubChem CID59067458
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name1,3-dimethyl-2-oxopyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccn(C)c1=O
InChIInChI=1S/C8H9NO3/c1-5-6(8(11)12)3-4-9(2)7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKeyCKAMXAARYJCLLP-UHFFFAOYSA-N
XLogP0.39
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 819923
1,5-Dimethyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 21885925
1-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 37134599
2-Oxo-1-(propan-2-yl)-1,2-dihydropyridine-4-carboxylic acid
CID 44600733
n-Methylisonicotinic acid
CID 18521154
2H-pyridine-1,4-dicarboxylic acid
CID 22056460
N-vinylisonicotinic acid
CID 129765891
1-(3-Fluoropropyl)-1,2-dihydro-2-oxo-4-pyridinecarboxylic acid
CID 44600577
1-(2-Fluoroethyl)-2-oxopyridine-4-carboxylic acid
CID 44600737
2-Oxo-1-(4,4,4-trifluorobutyl)pyridine-4-carboxylic acid
CID 44600740
1-(4,4-Difluorobut-3-enyl)-2-oxopyridine-4-carboxylic acid
CID 44600742
2-Oxo-1-(3,3,3-trifluoropropyl)pyridine-4-carboxylic acid
CID 59354924

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2-oxopyridine-4-carboxylic acid (CID 59067458) is 1,3-dimethyl-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2-oxopyridine-4-carboxylic acid is Cc1c(C(=O)O)ccn(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2-oxopyridine-4-carboxylic acid?
The InChIKey is CKAMXAARYJCLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-6(8(11)12)3-4-9(2)7(5)10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 1,3-dimethyl-2-oxopyridine-4-carboxylic acid?
1,3-dimethyl-2-oxopyridine-4-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 59067458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).