N-benzyl-2,1,3-benzoxadiazol-4-amine

C13H11N3O — CID 748540

IUPACN-benzyl-2,1,3-benzoxadiazol-4-amine
SMILESc1ccc(CNc2cccc3nonc23)cc1
InChIInChI=1S/C13H11N3O/c1-2-5-10(6-3-1)9-14-11-7-4-8-12-13(11)16-17-15-12/h1-8,14H,9H2
InChIKeyOXSNVBUGHVTJDV-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.83
Rot. Bonds3

About N-benzyl-2,1,3-benzoxadiazol-4-amine

N-benzyl-2,1,3-benzoxadiazol-4-amine (PubChem CID 748540) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is N-benzyl-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-benzyl-2,1,3-benzoxadiazol-4-amine
PubChem CID748540
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC NameN-benzyl-2,1,3-benzoxadiazol-4-amine
SMILESc1ccc(CNc2cccc3nonc23)cc1
InChIInChI=1S/C13H11N3O/c1-2-5-10(6-3-1)9-14-11-7-4-8-12-13(11)16-17-15-12/h1-8,14H,9H2
InChIKeyOXSNVBUGHVTJDV-UHFFFAOYSA-N
XLogP2.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
CID 15564667
N-(2,5-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15999200
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
5-(Butylamino)-4-nitro-2,1,3-benzothiadiazole
CID 3476606
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
CID 2836651
N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575229

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-benzyl-2,1,3-benzoxadiazol-4-amine (CID 748540) is N-benzyl-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-benzyl-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-benzyl-2,1,3-benzoxadiazol-4-amine is c1ccc(CNc2cccc3nonc23)cc1.
What is the InChIKey of N-benzyl-2,1,3-benzoxadiazol-4-amine?
The InChIKey is OXSNVBUGHVTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-2-5-10(6-3-1)9-14-11-7-4-8-12-13(11)16-17-15-12/h1-8,14H,9H2.
What are the key properties of N-benzyl-2,1,3-benzoxadiazol-4-amine?
N-benzyl-2,1,3-benzoxadiazol-4-amine has a molecular weight of 225.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 748540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).