3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid

C17H12N2O8 — CID 54693773

IUPAC3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid
SMILESCOc1ccc2c(O)c(NC(=O)c3ccc(O)c(C(=O)O)n3)c(=O)oc2c1
InChIInChI=1S/C17H12N2O8/c1-26-7-2-3-8-11(6-7)27-17(25)13(14(8)21)19-15(22)9-4-5-10(20)12(18-9)16(23)24/h2-6,20-21H,1H3,(H,19,22)(H,23,24)
InChIKeyDTLHWKBNZVTZJU-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.56
Rot. Bonds4

About 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid

3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid (PubChem CID 54693773) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid
PubChem CID54693773
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid
SMILESCOc1ccc2c(O)c(NC(=O)c3ccc(O)c(C(=O)O)n3)c(=O)oc2c1
InChIInChI=1S/C17H12N2O8/c1-26-7-2-3-8-11(6-7)27-17(25)13(14(8)21)19-15(22)9-4-5-10(20)12(18-9)16(23)24/h2-6,20-21H,1H3,(H,19,22)(H,23,24)
InChIKeyDTLHWKBNZVTZJU-UHFFFAOYSA-N
XLogP1.56
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide
CID 54685390
3-hydroxy-6-methoxy-1-benzofuran-2-carboxylic acid
CID 54725263
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744
(4,7-dihydroxy-2-oxochromen-3-yl)carbamic acid
CID 123577970
europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
CID 54723746
4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
CID 54678677
8-hydroxy-2-[(3-methoxyphenyl)carbamoyl]quinoline-5-carboxylic acid
CID 122196462
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
CID 54723329

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid (CID 54693773) is 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid is COc1ccc2c(O)c(NC(=O)c3ccc(O)c(C(=O)O)n3)c(=O)oc2c1.
What is the InChIKey of 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is DTLHWKBNZVTZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8/c1-26-7-2-3-8-11(6-7)27-17(25)13(14(8)21)19-15(22)9-4-5-10(20)12(18-9)16(23)24/h2-6,20-21H,1H3,(H,19,22)(H,23,24).
What are the key properties of 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid?
3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 372.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 54693773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).