4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid

C15H11N3O6 — CID 70471153

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3nonc23)C2=C(N1)C(O)OC2=O
InChIInChI=1S/C15H11N3O6/c1-5-8(13(19)20)9(10-12(16-5)15(22)23-14(10)21)6-3-2-4-7-11(6)18-24-17-7/h2-4,9,15-16,22H,1H3,(H,19,20)
InChIKeyJVDZLJDWKIOKTA-UHFFFAOYSA-N
MW329.27 g/mol
LogP0.40
Rot. Bonds2

About 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid

4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 70471153) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
PubChem CID70471153
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3nonc23)C2=C(N1)C(O)OC2=O
InChIInChI=1S/C15H11N3O6/c1-5-8(13(19)20)9(10-12(16-5)15(22)23-14(10)21)6-3-2-4-7-11(6)18-24-17-7/h2-4,9,15-16,22H,1H3,(H,19,20)
InChIKeyJVDZLJDWKIOKTA-UHFFFAOYSA-N
XLogP0.40
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid
CID 19769605
diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470918
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88690506
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470963
4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid
CID 67910907
4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 67905307
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 134105925
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856709
4-(1,3-benzoxazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 166518587
5-O-methyl 3-O-propan-2-yl 2-(2-aminoethoxymethyl)-4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4713282
2,6-dimethyl-4-naphthalen-1-yl-5-pyridin-2-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67850810
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (CID 70471153) is 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc3nonc23)C2=C(N1)C(O)OC2=O.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is JVDZLJDWKIOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-5-8(13(19)20)9(10-12(16-5)15(22)23-14(10)21)6-3-2-4-7-11(6)18-24-17-7/h2-4,9,15-16,22H,1H3,(H,19,20).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-7-hydroxy-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 70471153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).