4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine

C18H12N4O3 — CID 2836600

IUPAC4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12
InChIInChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H
InChIKeyKMJPYSQOCBYMCF-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.54
Rot. Bonds4

About 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 2836600) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
PubChem CID2836600
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12
InChIInChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H
InChIKeyKMJPYSQOCBYMCF-UHFFFAOYSA-N
XLogP4.54
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.54
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

9H-Carbazole, 1,3,6,8-tetranitro-
CID 72755
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
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
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
CID 2836651
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575340
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine (CID 2836600) is 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12.
What is the InChIKey of 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is KMJPYSQOCBYMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H.
What are the key properties of 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 332.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 2836600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).