5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

C14H9N3O7 — CID 137120090

IUPAC5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILESNc1c(O)c2cc(C(=O)O)nc2c2c(C(=O)O)cc(C(=O)O)[nH]c12
InChIInChI=1S/C14H9N3O7/c15-8-10-7(3(12(19)20)1-5(17-10)13(21)22)9-4(11(8)18)2-6(16-9)14(23)24/h1-2,17-18H,15H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyAVWYMYNDUGUIRK-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.10
Rot. Bonds3

About 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid (PubChem CID 137120090) has the molecular formula C14H9N3O7 and a molecular weight of 331.24 g/mol. Its IUPAC name is 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
PubChem CID137120090
Molecular FormulaC14H9N3O7
Molecular Weight331.24 g/mol
Exact Mass331.04
IUPAC Name5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILESNc1c(O)c2cc(C(=O)O)nc2c2c(C(=O)O)cc(C(=O)O)[nH]c12
InChIInChI=1S/C14H9N3O7/c15-8-10-7(3(12(19)20)1-5(17-10)13(21)22)9-4(11(8)18)2-6(16-9)14(23)24/h1-2,17-18H,15H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyAVWYMYNDUGUIRK-UHFFFAOYSA-N
XLogP1.10
TPSA186.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.24
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pyrroloquinoline quinol
CID 135398668
4-hydroxy-5-oxido-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
CID 136351784
1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydroxy-, trimethyl ester
CID 135538637
2,7,9-Tricarboxypyrrolo(2,3-f)quinoline-4-ol-5-one
CID 134752
Pyrroloquinoline quinone-oxazole
CID 195731
4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
CID 135956777
4,5-dihydroxy-6H-pyrrolo[2,3-f]quinolin-1-ium-2,7,9-tricarboxylic acid
CID 123355894
2,7,9-Tricarboxy-1h-pyrrolo[2,3-f]quinoline
CID 136203482
5-(2-carboxyethylamino)-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 136472692
4,5-dimethoxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 146421111
4-ethoxy-5-methoxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 146430965
4-bromo-5-methoxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 146553032

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
The IUPAC name of 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid (CID 137120090) is 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid.
What is the SMILES notation for 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
The canonical SMILES for 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid is Nc1c(O)c2cc(C(=O)O)nc2c2c(C(=O)O)cc(C(=O)O)[nH]c12.
What is the InChIKey of 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
The InChIKey is AVWYMYNDUGUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O7/c15-8-10-7(3(12(19)20)1-5(17-10)13(21)22)9-4(11(8)18)2-6(16-9)14(23)24/h1-2,17-18H,15H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid has a molecular weight of 331.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid is sourced from PubChem (CID 137120090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).