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

C12H8N4O3 — CID 3095679

IUPAC5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
SMILESO=[N+]([O-])c1ccc2nonc2c1Nc1ccccc1
InChIInChI=1S/C12H8N4O3/c17-16(18)10-7-6-9-11(15-19-14-9)12(10)13-8-4-2-1-3-5-8/h1-7,13H
InChIKeyYAJVAQAVYLLGCR-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.87
Rot. Bonds3

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

5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine (PubChem CID 3095679) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
PubChem CID3095679
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
SMILESO=[N+]([O-])c1ccc2nonc2c1Nc1ccccc1
InChIInChI=1S/C12H8N4O3/c17-16(18)10-7-6-9-11(15-19-14-9)12(10)13-8-4-2-1-3-5-8/h1-7,13H
InChIKeyYAJVAQAVYLLGCR-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 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-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 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine (CID 3095679) is 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine is O=[N+]([O-])c1ccc2nonc2c1Nc1ccccc1.
What is the InChIKey of 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine?
The InChIKey is YAJVAQAVYLLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-16(18)10-7-6-9-11(15-19-14-9)12(10)13-8-4-2-1-3-5-8/h1-7,13H.
What are the key properties of 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine?
5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-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 5-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 3095679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).