5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine

C12H7N5O5 — CID 15564667

IUPAC5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
SMILESO=[N+]([O-])c1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C12H7N5O5/c18-16(19)8-3-1-2-7(6-8)13-12-10(17(20)21)5-4-9-11(12)15-22-14-9/h1-6,13H
InChIKeyYRYCYRPMZAMBGR-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.78
Rot. Bonds4

About 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine

5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine (PubChem CID 15564667) has the molecular formula C12H7N5O5 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
PubChem CID15564667
Molecular FormulaC12H7N5O5
Molecular Weight301.22 g/mol
Exact Mass301.04
IUPAC Name5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
SMILESO=[N+]([O-])c1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIInChI=1S/C12H7N5O5/c18-16(19)8-3-1-2-7(6-8)13-12-10(17(20)21)5-4-9-11(12)15-22-14-9/h1-6,13H
InChIKeyYRYCYRPMZAMBGR-UHFFFAOYSA-N
XLogP2.78
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine (CID 15564667) is 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine is O=[N+]([O-])c1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1.
What is the InChIKey of 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine?
The InChIKey is YRYCYRPMZAMBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O5/c18-16(19)8-3-1-2-7(6-8)13-12-10(17(20)21)5-4-9-11(12)15-22-14-9/h1-6,13H.
What are the key properties of 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine?
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine has a molecular weight of 301.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 15564667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).