3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid

C15H10N2O8 — CID 90821121

IUPAC3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(O)c1C=C=Cc1c(C(=O)O)cc(=O)[nH]c1O
InChIInChI=1S/C15H10N2O8/c18-10-4-8(14(22)23)6(12(20)16-10)2-1-3-7-9(15(24)25)5-11(19)17-13(7)21/h2-5H,(H,22,23)(H,24,25)(H2,16,18,20)(H2,17,19,21)
InChIKeyXBHYTAXTQFLHNH-UHFFFAOYSA-N
MW346.25 g/mol
LogP0.20
Rot. Bonds4

About 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid

3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid (PubChem CID 90821121) has the molecular formula C15H10N2O8 and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
PubChem CID90821121
Molecular FormulaC15H10N2O8
Molecular Weight346.25 g/mol
Exact Mass346.04
IUPAC Name3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(O)c1C=C=Cc1c(C(=O)O)cc(=O)[nH]c1O
InChIInChI=1S/C15H10N2O8/c18-10-4-8(14(22)23)6(12(20)16-10)2-1-3-7-9(15(24)25)5-11(19)17-13(7)21/h2-5H,(H,22,23)(H,24,25)(H2,16,18,20)(H2,17,19,21)
InChIKeyXBHYTAXTQFLHNH-UHFFFAOYSA-N
XLogP0.20
TPSA180.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-(difluoromethyl)-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
CID 130100260
3-[(E,3Z)-3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
CID 17910454
2-hydroxy-3-methyl-6-oxo-1H-pyridine-4-carboxylic acid
CID 59676323
3-ethyl-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
CID 70541227
3-[(E,3E)-3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
CID 88026678
1-hydroxy-3-oxo-2H-isoquinoline-6-carboxylic acid
CID 91261818
3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
CID 91479802
3-[(3Z)-3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
CID 60003342
2-(2-hydroxy-6-oxo-1H-pyridin-3-yl)acetic acid
CID 119085700
2-(2,4-dihydroxy-6-oxo-1H-pyridin-3-yl)acetic acid
CID 129925482

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid (CID 90821121) is 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c(O)c1C=C=Cc1c(C(=O)O)cc(=O)[nH]c1O.
What is the InChIKey of 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
The InChIKey is XBHYTAXTQFLHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O8/c18-10-4-8(14(22)23)6(12(20)16-10)2-1-3-7-9(15(24)25)5-11(19)17-13(7)21/h2-5H,(H,22,23)(H,24,25)(H2,16,18,20)(H2,17,19,21).
What are the key properties of 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 0.20, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carboxy-2-hydroxy-6-oxo-1H-pyridin-3-yl)propa-1,2-dienyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 90821121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).