9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]

C10H7N5O4 — CID 86704523

IUPAC9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1C1(CO2)CO1
InChIInChI=1S/C10H7N5O4/c16-15(17)6-1-2-8-7(3-6)14-9(11-12-13-14)10(4-18-8)5-19-10/h1-3H,4-5H2
InChIKeyIYWDRGWTSNCAOL-UHFFFAOYSA-N
MW261.20 g/mol
LogP0.19
Rot. Bonds1

About 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]

9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane] (PubChem CID 86704523) has the molecular formula C10H7N5O4 and a molecular weight of 261.20 g/mol. Its IUPAC name is 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane].

Molecular Properties

Compound Name9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]
PubChem CID86704523
Molecular FormulaC10H7N5O4
Molecular Weight261.20 g/mol
Exact Mass261.05
IUPAC Name9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1C1(CO2)CO1
InChIInChI=1S/C10H7N5O4/c16-15(17)6-1-2-8-7(3-6)14-9(11-12-13-14)10(4-18-8)5-19-10/h1-3H,4-5H2
InChIKeyIYWDRGWTSNCAOL-UHFFFAOYSA-N
XLogP0.19
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]?
The IUPAC name of 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane] (CID 86704523) is 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane].
What is the SMILES notation for 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]?
The canonical SMILES for 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane] is O=[N+]([O-])c1ccc2c(c1)-n1nnnc1C1(CO2)CO1.
What is the InChIKey of 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]?
The InChIKey is IYWDRGWTSNCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O4/c16-15(17)6-1-2-8-7(3-6)14-9(11-12-13-14)10(4-18-8)5-19-10/h1-3H,4-5H2.
What are the key properties of 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane]?
9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane] has a molecular weight of 261.20 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitrospiro[5H-tetrazolo[5,1-d][1,5]benzoxazepine-4,2'-oxirane] is sourced from PubChem (CID 86704523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).