2,1,3-benzoxadiazole-4,5-diamine

C6H6N4O — CID 591366

IUPAC2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1ccc2nonc2c1N
InChIInChI=1S/C6H6N4O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,7-8H2
InChIKeySHWDQDBUVFATHY-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.39
Rot. Bonds

About 2,1,3-benzoxadiazole-4,5-diamine

2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 591366) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name2,1,3-benzoxadiazole-4,5-diamine
PubChem CID591366
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1ccc2nonc2c1N
InChIInChI=1S/C6H6N4O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,7-8H2
InChIKeySHWDQDBUVFATHY-UHFFFAOYSA-N
XLogP0.39
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_E(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 2,1,3-benzoxadiazole-4,5-diamine (CID 591366) is 2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 2,1,3-benzoxadiazole-4,5-diamine is Nc1ccc2nonc2c1N.
What is the InChIKey of 2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is SHWDQDBUVFATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,7-8H2.
What are the key properties of 2,1,3-benzoxadiazole-4,5-diamine?
2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 150.14 g/mol, XLogP of 0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 591366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).