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

C13H7ClN4O5 — CID 169326693

IUPAC4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC2=O
InChIInChI=1S/C13H7ClN4O5/c14-7-3-5(18(22)23)1-2-8(7)17-9(19)4-6-10(11(17)15)13(21)16-12(6)20/h1-4H,15H2,(H,16,20,21)
InChIKeyPBCZGCPBWXNYPH-UHFFFAOYSA-N
MW334.68 g/mol
LogP0.86
Rot. Bonds2

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

4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169326693) has the molecular formula C13H7ClN4O5 and a molecular weight of 334.68 g/mol. Its IUPAC name is 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169326693
Molecular FormulaC13H7ClN4O5
Molecular Weight334.68 g/mol
Exact Mass334.01
IUPAC Name4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC2=O
InChIInChI=1S/C13H7ClN4O5/c14-7-3-5(18(22)23)1-2-8(7)17-9(19)4-6-10(11(17)15)13(21)16-12(6)20/h1-4H,15H2,(H,16,20,21)
InChIKeyPBCZGCPBWXNYPH-UHFFFAOYSA-N
XLogP0.86
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 50.86
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-[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)-4-nitrobenzoic acid
CID 169331249
4-amino-5-[2-(2,2-difluoroethoxy)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330525
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328862
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
CID 169327645
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169326693) is 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc([N+](=O)[O-])cc1Cl)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PBCZGCPBWXNYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O5/c14-7-3-5(18(22)23)1-2-8(7)17-9(19)4-6-10(11(17)15)13(21)16-12(6)20/h1-4H,15H2,(H,16,20,21).
What are the key properties of 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 334.68 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169326693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).