4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid

C14H9N2O8+ — CID 123355894

IUPAC4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2c([nH]1)c(O)c(O)c1cc(C(=O)O)[nH+]c12
InChIInChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p+1
InChIKeyQKZCLDGSTDNTDJ-UHFFFAOYSA-O
MW333.23 g/mol
LogP0.64
Rot. Bonds3

About 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid

4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid (PubChem CID 123355894) has the molecular formula C14H9N2O8+ and a molecular weight of 333.23 g/mol. Its IUPAC name is 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid
PubChem CID123355894
Molecular FormulaC14H9N2O8+
Molecular Weight333.23 g/mol
Exact Mass333.04
IUPAC Name4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2c([nH]1)c(O)c(O)c1cc(C(=O)O)[nH+]c12
InChIInChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p+1
InChIKeyQKZCLDGSTDNTDJ-UHFFFAOYSA-O
XLogP0.64
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 50.64
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid?
The IUPAC name of 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid (CID 123355894) is 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid?
The canonical SMILES for 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c2c([nH]1)c(O)c(O)c1cc(C(=O)O)[nH+]c12.
What is the InChIKey of 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid?
The InChIKey is QKZCLDGSTDNTDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)/p+1.
What are the key properties of 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid?
4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid has a molecular weight of 333.23 g/mol, XLogP of 0.64, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid is sourced from PubChem (CID 123355894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).