2,1,3-benzoxadiazol-4-amine

C6H5N3O — CID 584570

IUPAC2,1,3-benzoxadiazol-4-amine
SMILESNc1cccc2nonc12
InChIInChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
InChIKeyIPCMVRZVNJHUHR-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.81
Rot. Bonds

About 2,1,3-benzoxadiazol-4-amine

2,1,3-benzoxadiazol-4-amine (PubChem CID 584570) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-4-amine
PubChem CID584570
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name2,1,3-benzoxadiazol-4-amine
SMILESNc1cccc2nonc12
InChIInChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
InChIKeyIPCMVRZVNJHUHR-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 2,1,3-benzoxadiazol-4-amine (CID 584570) is 2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 2,1,3-benzoxadiazol-4-amine is Nc1cccc2nonc12.
What is the InChIKey of 2,1,3-benzoxadiazol-4-amine?
The InChIKey is IPCMVRZVNJHUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2.
What are the key properties of 2,1,3-benzoxadiazol-4-amine?
2,1,3-benzoxadiazol-4-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-4-amine is sourced from PubChem (CID 584570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).