4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

C16H6N2O8 — CID 176540630

IUPAC4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILESO=C=c1c(=C=O)c2nc(C(=O)O)cc(C(=O)O)c2c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C16H6N2O8/c19-3-7-5-1-9(15(23)24)17-12(5)11-6(14(21)22)2-10(16(25)26)18-13(11)8(7)4-20/h1-2,17H,(H,21,22)(H,23,24)(H,25,26)
InChIKeyGENHABSFZKCUOC-UHFFFAOYSA-N
MW354.23 g/mol
LogP-1.18
Rot. Bonds3

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

4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid (PubChem CID 176540630) has the molecular formula C16H6N2O8 and a molecular weight of 354.23 g/mol. Its IUPAC name is 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid.

Molecular Properties

Compound Name4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
PubChem CID176540630
Molecular FormulaC16H6N2O8
Molecular Weight354.23 g/mol
Exact Mass354.01
IUPAC Name4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILESO=C=c1c(=C=O)c2nc(C(=O)O)cc(C(=O)O)c2c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C16H6N2O8/c19-3-7-5-1-9(15(23)24)17-12(5)11-6(14(21)22)2-10(16(25)26)18-13(11)8(7)4-20/h1-2,17H,(H,21,22)(H,23,24)(H,25,26)
InChIKeyGENHABSFZKCUOC-UHFFFAOYSA-N
XLogP-1.18
TPSA174.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-hydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 137120090
3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
CID 135444601
4-(2-carboxyethyl)-5-oxa-3,10,16-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,8,10,12,14-heptaene-9,13,15-tricarboxylic acid
CID 135504705
4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
CID 163985232
8-methyl-4-oxo-1H-1,5-naphthyridine-2,6-dicarboxylic acid
CID 70870175
1H-benzo[g]indole-2,7,9-tricarboxylic acid
CID 67524541
5,8-dimethoxyquinoline-2,4-dicarboxylic acid
CID 11119371
1H-indole-2,4,6-tricarboxylic acid
CID 24729635
Pyrroloquinoline quinone disodium salt
CID 66657480
7-fluoro-6-methyl-1H-indole-2-carboxylic acid
CID 22338205
1H-benzo[g]indole-2-carboxylic acid
CID 645288
6-sulfanylidene-1,5-dihydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 169156914

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
The IUPAC name of 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid (CID 176540630) is 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid.
What is the SMILES notation for 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
The canonical SMILES for 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid is O=C=c1c(=C=O)c2nc(C(=O)O)cc(C(=O)O)c2c2[nH]c(C(=O)O)cc12.
What is the InChIKey of 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
The InChIKey is GENHABSFZKCUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N2O8/c19-3-7-5-1-9(15(23)24)17-12(5)11-6(14(21)22)2-10(16(25)26)18-13(11)8(7)4-20/h1-2,17H,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?
4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid has a molecular weight of 354.23 g/mol, XLogP of -1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid is sourced from PubChem (CID 176540630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).