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

C8H10N4O — CID 666040

IUPAC5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine
SMILESCN(C)c1ccc2nonc2c1N
InChIInChI=1S/C8H10N4O/c1-12(2)6-4-3-5-8(7(6)9)11-13-10-5/h3-4H,9H2,1-2H3
InChIKeyZZSBFYCJHLWUNQ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.87
Rot. Bonds1

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

5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 666040) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID666040
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine
SMILESCN(C)c1ccc2nonc2c1N
InChIInChI=1S/C8H10N4O/c1-12(2)6-4-3-5-8(7(6)9)11-13-10-5/h3-4H,9H2,1-2H3
InChIKeyZZSBFYCJHLWUNQ-UHFFFAOYSA-N
XLogP0.87
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine (CID 666040) is 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine is CN(C)c1ccc2nonc2c1N.
What is the InChIKey of 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is ZZSBFYCJHLWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-12(2)6-4-3-5-8(7(6)9)11-13-10-5/h3-4H,9H2,1-2H3.
What are the key properties of 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine?
5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 178.19 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 666040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).