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

C15H8N2O8 — CID 15284035

IUPAC2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid
SMILESCOC(=O)c1cc2c([nH]1)-c1c(C(=O)O)cc(C(=O)O)nc1C(=O)C2=O
InChIInChI=1S/C15H8N2O8/c1-25-15(24)7-3-5-9(17-7)8-4(13(20)21)2-6(14(22)23)16-10(8)12(19)11(5)18/h2-3,17H,1H3,(H,20,21)(H,22,23)
InChIKeyNJCCAUCJPFFUJE-UHFFFAOYSA-N
MW344.24 g/mol
LogP0.64
Rot. Bonds3

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

2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid (PubChem CID 15284035) has the molecular formula C15H8N2O8 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid
PubChem CID15284035
Molecular FormulaC15H8N2O8
Molecular Weight344.24 g/mol
Exact Mass344.03
IUPAC Name2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid
SMILESCOC(=O)c1cc2c([nH]1)-c1c(C(=O)O)cc(C(=O)O)nc1C(=O)C2=O
InChIInChI=1S/C15H8N2O8/c1-25-15(24)7-3-5-9(17-7)8-4(13(20)21)2-6(14(22)23)16-10(8)12(19)11(5)18/h2-3,17H,1H3,(H,20,21)(H,22,23)
InChIKeyNJCCAUCJPFFUJE-UHFFFAOYSA-N
XLogP0.64
TPSA163.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid?
The IUPAC name of 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid (CID 15284035) is 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid is COC(=O)c1cc2c([nH]1)-c1c(C(=O)O)cc(C(=O)O)nc1C(=O)C2=O.
What is the InChIKey of 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid?
The InChIKey is NJCCAUCJPFFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O8/c1-25-15(24)7-3-5-9(17-7)8-4(13(20)21)2-6(14(22)23)16-10(8)12(19)11(5)18/h2-3,17H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid?
2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid has a molecular weight of 344.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid is sourced from PubChem (CID 15284035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).