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

C8H8N4O — CID 67440607

IUPAC4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine
SMILESNc1ccc(-c2ncon2)cc1N
InChIInChI=1S/C8H8N4O/c9-6-2-1-5(3-7(6)10)8-11-4-13-12-8/h1-4H,9-10H2
InChIKeyHECHXRFXFRDXNV-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.90
Rot. Bonds1

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

4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine (PubChem CID 67440607) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine
PubChem CID67440607
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine
SMILESNc1ccc(-c2ncon2)cc1N
InChIInChI=1S/C8H8N4O/c9-6-2-1-5(3-7(6)10)8-11-4-13-12-8/h1-4H,9-10H2
InChIKeyHECHXRFXFRDXNV-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 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine (CID 67440607) is 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine is Nc1ccc(-c2ncon2)cc1N.
What is the InChIKey of 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine?
The InChIKey is HECHXRFXFRDXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-6-2-1-5(3-7(6)10)8-11-4-13-12-8/h1-4H,9-10H2.
What are the key properties of 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine?
4-(1,2,4-oxadiazol-3-yl)benzene-1,2-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 4-(1,2,4-oxadiazol-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 67440607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).