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

C18H14N2O8 — CID 146163352

IUPAC7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)OCC)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIInChI=1S/C18H14N2O8/c1-3-27-17(25)7-5-10(18(26)28-4-2)20-13-11(7)12-8(14(21)15(13)22)6-9(19-12)16(23)24/h5-6,19H,3-4H2,1-2H3,(H,23,24)
InChIKeyNLERRPYWVCWHOF-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.51
Rot. Bonds5

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

7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid (PubChem CID 146163352) has the molecular formula C18H14N2O8 and a molecular weight of 386.32 g/mol. Its IUPAC name is 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid
PubChem CID146163352
Molecular FormulaC18H14N2O8
Molecular Weight386.32 g/mol
Exact Mass386.08
IUPAC Name7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)OCC)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIInChI=1S/C18H14N2O8/c1-3-27-17(25)7-5-10(18(26)28-4-2)20-13-11(7)12-8(14(21)15(13)22)6-9(19-12)16(23)24/h5-6,19H,3-4H2,1-2H3,(H,23,24)
InChIKeyNLERRPYWVCWHOF-UHFFFAOYSA-N
XLogP1.51
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.51
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
Pyrroloquinoline quinone (disodium salt)
CID 16218548
Pyrroloquinoline quinone disodium salt
CID 66657480
Disodium pyrroloquinoline quinone
CID 91864988
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
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 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid?
The IUPAC name of 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid (CID 146163352) is 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid.
What is the SMILES notation for 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid?
The canonical SMILES for 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid is CCOC(=O)c1cc(C(=O)OCC)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.
What is the InChIKey of 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid?
The InChIKey is NLERRPYWVCWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O8/c1-3-27-17(25)7-5-10(18(26)28-4-2)20-13-11(7)12-8(14(21)15(13)22)6-9(19-12)16(23)24/h5-6,19H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid?
7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid has a molecular weight of 386.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(ethoxycarbonyl)-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2-carboxylic acid is sourced from PubChem (CID 146163352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).