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

C17H16N4O5 — CID 169326823

IUPAC4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)(C)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5/c1-17(2,3)8-4-5-10(11(6-8)21(25)26)20-12(22)7-9-13(14(20)18)16(24)19-15(9)23/h4-7H,18H2,1-3H3,(H,19,23,24)
InChIKeyHVXUWPBBZJWFII-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.51
Rot. Bonds2

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

4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169326823) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169326823
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)(C)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5/c1-17(2,3)8-4-5-10(11(6-8)21(25)26)20-12(22)7-9-13(14(20)18)16(24)19-15(9)23/h4-7H,18H2,1-3H3,(H,19,23,24)
InChIKeyHVXUWPBBZJWFII-UHFFFAOYSA-N
XLogP1.51
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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
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-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
4-amino-5-(2-nitro-5-propylsulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330458
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
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 169330236
4-amino-5-(4-bromo-2,3-dimethyl-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327237

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169326823) is 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CC(C)(C)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is HVXUWPBBZJWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-17(2,3)8-4-5-10(11(6-8)21(25)26)20-12(22)7-9-13(14(20)18)16(24)19-15(9)23/h4-7H,18H2,1-3H3,(H,19,23,24).
What are the key properties of 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 356.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169326823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).