6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid

C11H9NO5 — CID 54392863

IUPAC6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(O)c(O)cc2c1=O
InChIInChI=1S/C11H9NO5/c1-12-4-7(11(16)17)5-2-8(13)9(14)3-6(5)10(12)15/h2-4,13-14H,1H3,(H,16,17)
InChIKeyVHWZIBSHCWMNDO-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.65
Rot. Bonds1

About 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid

6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 54392863) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID54392863
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(O)c(O)cc2c1=O
InChIInChI=1S/C11H9NO5/c1-12-4-7(11(16)17)5-2-8(13)9(14)3-6(5)10(12)15/h2-4,13-14H,1H3,(H,16,17)
InChIKeyVHWZIBSHCWMNDO-UHFFFAOYSA-N
XLogP0.65
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-oxo-[1,2]oxazolo[4,5-c]pyridine-7-carboxylic acid
CID 83878669
5-hydroxy-4-methoxy-1-methylpyrrole-3-carboxylic acid
CID 91286972
5-(2-hydroxyphenyl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 117222147
6-methyl-5-oxopyrido[4,3-d]pyrimidine-8-carboxylic acid
CID 83882174
6-bromo-7-hydroxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 141420333
1-fluoro-6,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
CID 141366573
1,5-dimethyl-4-oxoimidazo[4,5-c]pyridine-7-carboxylic acid
CID 83883068
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
3-ethyl-1-methyl-2,4-dioxopyrimidine-5-carboxylic acid
CID 21406695
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766
5-methyl-4-oxo-[1,3]thiazolo[4,5-c]pyridine-7-carboxylic acid
CID 83884852

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 54392863) is 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid is Cn1cc(C(=O)O)c2cc(O)c(O)cc2c1=O.
What is the InChIKey of 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is VHWZIBSHCWMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-12-4-7(11(16)17)5-2-8(13)9(14)3-6(5)10(12)15/h2-4,13-14H,1H3,(H,16,17).
What are the key properties of 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 54392863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).