5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine

C8H8N4O — CID 107811629

IUPAC5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2ncno2)c1
InChIInChI=1S/C8H8N4O/c9-6-1-5(2-7(10)3-6)8-11-4-12-13-8/h1-4H,9-10H2
InChIKeyXOBTZANLNPFUFY-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.90
Rot. Bonds1

About 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine

5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine (PubChem CID 107811629) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine
PubChem CID107811629
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2ncno2)c1
InChIInChI=1S/C8H8N4O/c9-6-1-5(2-7(10)3-6)8-11-4-12-13-8/h1-4H,9-10H2
InChIKeyXOBTZANLNPFUFY-UHFFFAOYSA-N
XLogP0.90
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine?
The IUPAC name of 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine (CID 107811629) is 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine is Nc1cc(N)cc(-c2ncno2)c1.
What is the InChIKey of 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine?
The InChIKey is XOBTZANLNPFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-6-1-5(2-7(10)3-6)8-11-4-12-13-8/h1-4H,9-10H2.
What are the key properties of 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine?
5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine has a molecular weight of 176.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-oxadiazol-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 107811629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).