N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine

C13H10N4O3 — CID 7098322

IUPACN-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ccc2nonc12
InChIInChI=1S/C13H10N4O3/c18-17(19)13-11(7-6-10-12(13)16-20-15-10)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeyHINIVJQEMAJGJZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.74
Rot. Bonds4

About N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine

N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 7098322) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID7098322
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC NameN-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ccc2nonc12
InChIInChI=1S/C13H10N4O3/c18-17(19)13-11(7-6-10-12(13)16-20-15-10)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeyHINIVJQEMAJGJZ-UHFFFAOYSA-N
XLogP2.74
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 7098322) is N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(NCc2ccccc2)ccc2nonc12.
What is the InChIKey of N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is HINIVJQEMAJGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-17(19)13-11(7-6-10-12(13)16-20-15-10)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2.
What are the key properties of N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 270.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 7098322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).