4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C13H8N4O6 — CID 169331593

IUPAC4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(O)cc1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H8N4O6/c14-11-10-6(12(20)15-13(10)21)4-9(19)16(11)7-2-1-5(18)3-8(7)17(22)23/h1-4,18H,14H2,(H,15,20,21)
InChIKeySWUZXPSUUCPFLY-UHFFFAOYSA-N
MW316.23 g/mol
LogP-0.08
Rot. Bonds2

About 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331593) has the molecular formula C13H8N4O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331593
Molecular FormulaC13H8N4O6
Molecular Weight316.23 g/mol
Exact Mass316.04
IUPAC Name4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(O)cc1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H8N4O6/c14-11-10-6(12(20)15-13(10)21)4-9(19)16(11)7-2-1-5(18)3-8(7)17(22)23/h1-4,18H,14H2,(H,15,20,21)
InChIKeySWUZXPSUUCPFLY-UHFFFAOYSA-N
XLogP-0.08
TPSA157.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 5-0.08
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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
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-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330458
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
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-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331593) is 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(O)cc1[N+](=O)[O-])C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SWUZXPSUUCPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O6/c14-11-10-6(12(20)15-13(10)21)4-9(19)16(11)7-2-1-5(18)3-8(7)17(22)23/h1-4,18H,14H2,(H,15,20,21).
What are the key properties of 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 316.23 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).