1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid

C17H11NO7 — CID 135543997

IUPAC1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)
InChIKeyZCMFEWUYBFMLIN-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.99
Rot. Bonds3

About 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid

1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid (PubChem CID 135543997) has the molecular formula C17H11NO7 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid
PubChem CID135543997
Molecular FormulaC17H11NO7
Molecular Weight341.28 g/mol
Exact Mass341.05
IUPAC Name1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)
InChIKeyZCMFEWUYBFMLIN-UHFFFAOYSA-N
XLogP1.99
TPSA148.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid (CID 135543997) is 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid is O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1.
What is the InChIKey of 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
The InChIKey is ZCMFEWUYBFMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25).
What are the key properties of 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid?
1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid has a molecular weight of 341.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 135543997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).