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

C16H10N2O8 — CID 15236425

IUPAC2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid
SMILESCOC(=O)c1cc2c([nH]1)-c1c(C(=O)OC)cc(C(=O)O)nc1C(=O)C2=O
InChIInChI=1S/C16H10N2O8/c1-25-15(23)5-3-7(14(21)22)17-11-9(5)10-6(12(19)13(11)20)4-8(18-10)16(24)26-2/h3-4,18H,1-2H3,(H,21,22)
InChIKeyZCRUKQPSMHJVTK-UHFFFAOYSA-N
MW358.26 g/mol
LogP0.73
Rot. Bonds3

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

2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid (PubChem CID 15236425) has the molecular formula C16H10N2O8 and a molecular weight of 358.26 g/mol. Its IUPAC name is 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid
PubChem CID15236425
Molecular FormulaC16H10N2O8
Molecular Weight358.26 g/mol
Exact Mass358.04
IUPAC Name2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid
SMILESCOC(=O)c1cc2c([nH]1)-c1c(C(=O)OC)cc(C(=O)O)nc1C(=O)C2=O
InChIInChI=1S/C16H10N2O8/c1-25-15(23)5-3-7(14(21)22)17-11-9(5)10-6(12(19)13(11)20)4-8(18-10)16(24)26-2/h3-4,18H,1-2H3,(H,21,22)
InChIKeyZCRUKQPSMHJVTK-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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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
ethyl 4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 49853152
4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
CID 23615439
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
ethyl 2-methyl-4,9-dioxo-1H-pyrrolo[3,2-g]quinoline-3-carboxylate
CID 145950454

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid?
The IUPAC name of 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid (CID 15236425) is 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid.
What is the SMILES notation for 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid?
The canonical SMILES for 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid is COC(=O)c1cc2c([nH]1)-c1c(C(=O)OC)cc(C(=O)O)nc1C(=O)C2=O.
What is the InChIKey of 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid?
The InChIKey is ZCRUKQPSMHJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O8/c1-25-15(23)5-3-7(14(21)22)17-11-9(5)10-6(12(19)13(11)20)4-8(18-10)16(24)26-2/h3-4,18H,1-2H3,(H,21,22).
What are the key properties of 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid?
2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-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 2,9-bis(methoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carboxylic acid is sourced from PubChem (CID 15236425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).