3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine

C9H9N5O — CID 3759727

IUPAC3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine
SMILESNc1nonc1NN=Cc1ccccc1
InChIInChI=1S/C9H9N5O/c10-8-9(14-15-13-8)12-11-6-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,14)
InChIKeyRMZKSJUOWYXPGU-UHFFFAOYSA-N
MW203.21 g/mol
LogP1.10
Rot. Bonds3

About 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine

3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine (PubChem CID 3759727) has the molecular formula C9H9N5O and a molecular weight of 203.21 g/mol. Its IUPAC name is 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine
PubChem CID3759727
Molecular FormulaC9H9N5O
Molecular Weight203.21 g/mol
Exact Mass203.08
IUPAC Name3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine
SMILESNc1nonc1NN=Cc1ccccc1
InChIInChI=1S/C9H9N5O/c10-8-9(14-15-13-8)12-11-6-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,14)
InChIKeyRMZKSJUOWYXPGU-UHFFFAOYSA-N
XLogP1.10
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine (CID 3759727) is 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine is Nc1nonc1NN=Cc1ccccc1.
What is the InChIKey of 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is RMZKSJUOWYXPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c10-8-9(14-15-13-8)12-11-6-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,14).
What are the key properties of 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine?
3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 203.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(benzylideneamino)-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 3759727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).