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

C14H11N5O5 — CID 169327050

IUPAC4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCNc1ccc([N+](=O)[O-])cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H11N5O5/c1-16-8-3-2-6(19(23)24)4-9(8)18-10(20)5-7-11(12(18)15)14(22)17-13(7)21/h2-5,16H,15H2,1H3,(H,17,21,22)
InChIKeyLQLLJJHKKFTJJU-UHFFFAOYSA-N
MW329.27 g/mol
LogP0.25
Rot. Bonds3

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

4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327050) has the molecular formula C14H11N5O5 and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327050
Molecular FormulaC14H11N5O5
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCNc1ccc([N+](=O)[O-])cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H11N5O5/c1-16-8-3-2-6(19(23)24)4-9(8)18-10(20)5-7-11(12(18)15)14(22)17-13(7)21/h2-5,16H,15H2,1H3,(H,17,21,22)
InChIKeyLQLLJJHKKFTJJU-UHFFFAOYSA-N
XLogP0.25
TPSA149.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 50.25
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327050) is 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CNc1ccc([N+](=O)[O-])cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is LQLLJJHKKFTJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O5/c1-16-8-3-2-6(19(23)24)4-9(8)18-10(20)5-7-11(12(18)15)14(22)17-13(7)21/h2-5,16H,15H2,1H3,(H,17,21,22).
What are the key properties of 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 329.27 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).