4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine

C12H8N4O3 — CID 620565

IUPAC4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ccc2nonc12
InChIInChI=1S/C12H8N4O3/c17-16(18)12-10(13-8-4-2-1-3-5-8)7-6-9-11(12)15-19-14-9/h1-7,13H
InChIKeyIHCHOLYMZNREBZ-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.87
Rot. Bonds3

About 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine

4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine (PubChem CID 620565) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
PubChem CID620565
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ccc2nonc12
InChIInChI=1S/C12H8N4O3/c17-16(18)12-10(13-8-4-2-1-3-5-8)7-6-9-11(12)15-19-14-9/h1-7,13H
InChIKeyIHCHOLYMZNREBZ-UHFFFAOYSA-N
XLogP2.87
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine 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 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine (CID 620565) is 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2ccccc2)ccc2nonc12.
What is the InChIKey of 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine?
The InChIKey is IHCHOLYMZNREBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-16(18)12-10(13-8-4-2-1-3-5-8)7-6-9-11(12)15-19-14-9/h1-7,13H.
What are the key properties of 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine?
4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine has a molecular weight of 256.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 620565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).