5,7-dinitro-2,1,3-benzoxadiazol-4-amine

C6H3N5O5 — CID 614473

IUPAC5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C6H3N5O5/c7-4-2(10(12)13)1-3(11(14)15)5-6(4)9-16-8-5/h1H,7H2
InChIKeyGZHSHVREDJJCKZ-UHFFFAOYSA-N
MW225.12 g/mol
LogP0.62
Rot. Bonds2

About 5,7-dinitro-2,1,3-benzoxadiazol-4-amine

5,7-dinitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 614473) has the molecular formula C6H3N5O5 and a molecular weight of 225.12 g/mol. Its IUPAC name is 5,7-dinitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name5,7-dinitro-2,1,3-benzoxadiazol-4-amine
PubChem CID614473
Molecular FormulaC6H3N5O5
Molecular Weight225.12 g/mol
Exact Mass225.01
IUPAC Name5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C6H3N5O5/c7-4-2(10(12)13)1-3(11(14)15)5-6(4)9-16-8-5/h1H,7H2
InChIKeyGZHSHVREDJJCKZ-UHFFFAOYSA-N
XLogP0.62
TPSA151.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 5,7-dinitro-2,1,3-benzoxadiazol-4-amine (CID 614473) is 5,7-dinitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 5,7-dinitro-2,1,3-benzoxadiazol-4-amine is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is GZHSHVREDJJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O5/c7-4-2(10(12)13)1-3(11(14)15)5-6(4)9-16-8-5/h1H,7H2.
What are the key properties of 5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
5,7-dinitro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 225.12 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 614473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).