2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid

C16H10N2O8 — CID 15284036

IUPAC2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2
InChIInChI=1S/C16H10N2O8/c1-25-15(23)7-3-5(14(21)22)9-10-6(4-8(17-10)16(24)26-2)12(19)13(20)11(9)18-7/h3-4,17H,1-2H3,(H,21,22)
InChIKeyUOKTWIJOVIHRDH-UHFFFAOYSA-N
MW358.26 g/mol
LogP0.73
Rot. Bonds3

About 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid

2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid (PubChem CID 15284036) has the molecular formula C16H10N2O8 and a molecular weight of 358.26 g/mol. Its IUPAC name is 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid
PubChem CID15284036
Molecular FormulaC16H10N2O8
Molecular Weight358.26 g/mol
Exact Mass358.04
IUPAC Name2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2
InChIInChI=1S/C16H10N2O8/c1-25-15(23)7-3-5(14(21)22)9-10-6(4-8(17-10)16(24)26-2)12(19)13(20)11(9)18-7/h3-4,17H,1-2H3,(H,21,22)
InChIKeyUOKTWIJOVIHRDH-UHFFFAOYSA-N
XLogP0.73
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid?
The IUPAC name of 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid (CID 15284036) is 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid.
What is the SMILES notation for 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid?
The canonical SMILES for 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid is COC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.
What is the InChIKey of 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid?
The InChIKey is UOKTWIJOVIHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8/c1-25-15(23)7-3-5(14(21)22)9-10-6(4-8(17-10)16(24)26-2)12(19)13(20)11(9)18-7/h3-4,17H,1-2H3,(H,21,22).
What are the key properties of 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid?
2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-9-carboxylic acid is sourced from PubChem (CID 15284036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).