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

C16H14N4O5 — CID 169329874

IUPAC4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H14N4O5/c1-8(20(24)25)6-9-2-4-10(5-3-9)19-12(21)7-11-13(14(19)17)16(23)18-15(11)22/h2-5,7-8H,6,17H2,1H3,(H,18,22,23)
InChIKeyLCVJFQACYPLVFM-UHFFFAOYSA-N
MW342.31 g/mol
LogP0.51
Rot. Bonds4

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

4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329874) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329874
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H14N4O5/c1-8(20(24)25)6-9-2-4-10(5-3-9)19-12(21)7-11-13(14(19)17)16(23)18-15(11)22/h2-5,7-8H,6,17H2,1H3,(H,18,22,23)
InChIKeyLCVJFQACYPLVFM-UHFFFAOYSA-N
XLogP0.51
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329874) is 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CC(Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)[N+](=O)[O-].
What is the InChIKey of 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is LCVJFQACYPLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-8(20(24)25)6-9-2-4-10(5-3-9)19-12(21)7-11-13(14(19)17)16(23)18-15(11)22/h2-5,7-8H,6,17H2,1H3,(H,18,22,23).
What are the key properties of 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 342.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).