1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid

C13H9NO5 — CID 82121117

IUPAC1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C13H9NO5/c15-12-9(13(16)17)2-1-5-14(12)8-3-4-10-11(6-8)19-7-18-10/h1-6H,7H2,(H,16,17)
InChIKeyPHEMACGQCVULOK-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.26
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid

1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid (PubChem CID 82121117) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
PubChem CID82121117
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C13H9NO5/c15-12-9(13(16)17)2-1-5-14(12)8-3-4-10-11(6-8)19-7-18-10/h1-6H,7H2,(H,16,17)
InChIKeyPHEMACGQCVULOK-UHFFFAOYSA-N
XLogP1.26
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
CID 46506801
1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
CID 174733741
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
4-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 172665514
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952646
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide
CID 150045111
3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106268
2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
CID 82301415
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 71754157

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid (CID 82121117) is 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid is O=C(O)c1cccn(-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid?
The InChIKey is PHEMACGQCVULOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-12-9(13(16)17)2-1-5-14(12)8-3-4-10-11(6-8)19-7-18-10/h1-6H,7H2,(H,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid has a molecular weight of 259.22 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 82121117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).