2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid

C14H8N4O7 — CID 169331249

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)NC2=O
InChIInChI=1S/C14H8N4O7/c15-11-10-7(12(20)16-13(10)21)4-9(19)17(11)8-3-5(18(24)25)1-2-6(8)14(22)23/h1-4H,15H2,(H,22,23)(H,16,20,21)
InChIKeyXLXVCGUQYSXLTG-UHFFFAOYSA-N
MW344.24 g/mol
LogP-0.09
Rot. Bonds3

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid (PubChem CID 169331249) has the molecular formula C14H8N4O7 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
PubChem CID169331249
Molecular FormulaC14H8N4O7
Molecular Weight344.24 g/mol
Exact Mass344.04
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)NC2=O
InChIInChI=1S/C14H8N4O7/c15-11-10-7(12(20)16-13(10)21)4-9(19)17(11)8-3-5(18(24)25)1-2-6(8)14(22)23/h1-4H,15H2,(H,22,23)(H,16,20,21)
InChIKeyXLXVCGUQYSXLTG-UHFFFAOYSA-N
XLogP-0.09
TPSA174.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
CID 169326848
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330525
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 169329162
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-3-nitrobenzoic acid
CID 169330893
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid (CID 169331249) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid is Nc1c2c(cc(=O)n1-c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid?
The InChIKey is XLXVCGUQYSXLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O7/c15-11-10-7(12(20)16-13(10)21)4-9(19)17(11)8-3-5(18(24)25)1-2-6(8)14(22)23/h1-4H,15H2,(H,22,23)(H,16,20,21).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid has a molecular weight of 344.24 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 169331249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).