4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

C14H3N2O8-3 — CID 23615439

IUPAC4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])c2c(n1)C(=O)C(=O)c1cc(C(=O)[O-])[nH]c1-2
InChIInChI=1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyMMXZSJMASHPLLR-UHFFFAOYSA-K
MW327.18 g/mol
LogP-3.45
Rot. Bonds3

About 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (PubChem CID 23615439) has the molecular formula C14H3N2O8-3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.

Molecular Properties

Compound Name4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
PubChem CID23615439
Molecular FormulaC14H3N2O8-3
Molecular Weight327.18 g/mol
Exact Mass326.99
IUPAC Name4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])c2c(n1)C(=O)C(=O)c1cc(C(=O)[O-])[nH]c1-2
InChIInChI=1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyMMXZSJMASHPLLR-UHFFFAOYSA-K
XLogP-3.45
TPSA183.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Pyrroloquinoline Quinone
CID 1024
1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2)
CID 3078772
2,7,9-Trimethyl 4,5-dihydro-4,5-dioxo-1H-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylate
CID 451469
4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CID 66524372
7,9-Di-decarboxy methoxatin
CID 196330
Acetonyl methoxatin
CID 189780
1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, tri-2-propenyl ester
CID 3072837
Pyrroloquinoline quinone (disodium salt)
CID 16218548
Pyrroloquinoline quinone disodium
CID 66657480
Disodium pyrroloquinoline quinone
CID 91864988
3-(3,5-dicarboxy-1H-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid
CID 171369508
8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate
CID 11760834

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The IUPAC name of 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (CID 23615439) is 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.
What is the SMILES notation for 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The canonical SMILES for 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is O=C([O-])c1cc(C(=O)[O-])c2c(n1)C(=O)C(=O)c1cc(C(=O)[O-])[nH]c1-2.
What is the InChIKey of 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The InChIKey is MMXZSJMASHPLLR-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3.
What are the key properties of 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate has a molecular weight of 327.18 g/mol, XLogP of -3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is sourced from PubChem (CID 23615439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).