1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone

C13H11N3O4 — CID 134432821

IUPAC1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone
SMILESNc1nccc(-c2cccc(C(=O)CO)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c14-13-12(16(19)20)10(4-5-15-13)8-2-1-3-9(6-8)11(18)7-17/h1-6,17H,7H2,(H2,14,15)
InChIKeyZASGCJOEPRRKGI-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.41
Rot. Bonds4

About 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone

1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone (PubChem CID 134432821) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone
PubChem CID134432821
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone
SMILESNc1nccc(-c2cccc(C(=O)CO)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c14-13-12(16(19)20)10(4-5-15-13)8-2-1-3-9(6-8)11(18)7-17/h1-6,17H,7H2,(H2,14,15)
InChIKeyZASGCJOEPRRKGI-UHFFFAOYSA-N
XLogP1.41
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone (CID 134432821) is 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone is Nc1nccc(-c2cccc(C(=O)CO)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone?
The InChIKey is ZASGCJOEPRRKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-13-12(16(19)20)10(4-5-15-13)8-2-1-3-9(6-8)11(18)7-17/h1-6,17H,7H2,(H2,14,15).
What are the key properties of 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone?
1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone has a molecular weight of 273.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone is sourced from PubChem (CID 134432821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).