4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine

C12H9N5O3 — CID 6617300

IUPAC4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine
SMILESNc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O3/c13-8-6-9(14-7-4-2-1-3-5-7)10-11(16-20-15-10)12(8)17(18)19/h1-6,14H,13H2
InChIKeyNCUGRABFFNHPIF-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.46
Rot. Bonds3

About 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine

4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 6617300) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID6617300
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine
SMILESNc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O3/c13-8-6-9(14-7-4-2-1-3-5-7)10-11(16-20-15-10)12(8)17(18)19/h1-6,14H,13H2
InChIKeyNCUGRABFFNHPIF-UHFFFAOYSA-N
XLogP2.46
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine (CID 6617300) is 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine is Nc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is NCUGRABFFNHPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c13-8-6-9(14-7-4-2-1-3-5-7)10-11(16-20-15-10)12(8)17(18)19/h1-6,14H,13H2.
What are the key properties of 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine?
4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 271.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-7-N-phenyl-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 6617300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).