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

C13H8N4O8S — CID 169331607

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H8N4O8S/c14-11-10-6(12(19)15-13(10)20)4-9(18)16(11)7-2-1-5(26(23,24)25)3-8(7)17(21)22/h1-4H,14H2,(H,15,19,20)(H,23,24,25)
InChIKeyOBBHGXRPLJQQDV-UHFFFAOYSA-N
MW380.29 g/mol
LogP-0.54
Rot. Bonds3

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid (PubChem CID 169331607) has the molecular formula C13H8N4O8S and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
PubChem CID169331607
Molecular FormulaC13H8N4O8S
Molecular Weight380.29 g/mol
Exact Mass380.01
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H8N4O8S/c14-11-10-6(12(19)15-13(10)20)4-9(18)16(11)7-2-1-5(26(23,24)25)3-8(7)17(21)22/h1-4H,14H2,(H,15,19,20)(H,23,24,25)
InChIKeyOBBHGXRPLJQQDV-UHFFFAOYSA-N
XLogP-0.54
TPSA191.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 169330236
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
4-amino-5-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328618
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
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
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid (CID 169331607) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid is Nc1c2c(cc(=O)n1-c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)NC2=O.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid?
The InChIKey is OBBHGXRPLJQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O8S/c14-11-10-6(12(19)15-13(10)20)4-9(18)16(11)7-2-1-5(26(23,24)25)3-8(7)17(21)22/h1-4H,14H2,(H,15,19,20)(H,23,24,25).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid has a molecular weight of 380.29 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 169331607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).