2,1,3-benzoxadiazol-5-amine

C6H5N3O — CID 4306964

IUPAC2,1,3-benzoxadiazol-5-amine
SMILESNc1ccc2nonc2c1
InChIInChI=1S/C6H5N3O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
InChIKeyJBKKAEOGAYZJCM-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.81
Rot. Bonds

About 2,1,3-benzoxadiazol-5-amine

2,1,3-benzoxadiazol-5-amine (PubChem CID 4306964) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-amine
PubChem CID4306964
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name2,1,3-benzoxadiazol-5-amine
SMILESNc1ccc2nonc2c1
InChIInChI=1S/C6H5N3O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
InChIKeyJBKKAEOGAYZJCM-UHFFFAOYSA-N
XLogP0.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 2,1,3-benzoxadiazol-5-amine (CID 4306964) is 2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 2,1,3-benzoxadiazol-5-amine is Nc1ccc2nonc2c1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-amine?
The InChIKey is JBKKAEOGAYZJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2.
What are the key properties of 2,1,3-benzoxadiazol-5-amine?
2,1,3-benzoxadiazol-5-amine has a molecular weight of 135.13 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 4306964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).