8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]

C11H9N5O3 — CID 59410523

IUPAC8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1C1(CCC1)O2
InChIInChI=1S/C11H9N5O3/c17-16(18)7-2-3-9-8(6-7)15-10(12-13-14-15)11(19-9)4-1-5-11/h2-3,6H,1,4-5H2
InChIKeyLVBCEWPKHVWXBF-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.34
Rot. Bonds1

About 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]

8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine] (PubChem CID 59410523) has the molecular formula C11H9N5O3 and a molecular weight of 259.22 g/mol. Its IUPAC name is 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine].

Molecular Properties

Compound Name8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]
PubChem CID59410523
Molecular FormulaC11H9N5O3
Molecular Weight259.22 g/mol
Exact Mass259.07
IUPAC Name8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1C1(CCC1)O2
InChIInChI=1S/C11H9N5O3/c17-16(18)7-2-3-9-8(6-7)15-10(12-13-14-15)11(19-9)4-1-5-11/h2-3,6H,1,4-5H2
InChIKeyLVBCEWPKHVWXBF-UHFFFAOYSA-N
XLogP1.34
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]?
The IUPAC name of 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine] (CID 59410523) is 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine].
What is the SMILES notation for 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]?
The canonical SMILES for 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine] is O=[N+]([O-])c1ccc2c(c1)-n1nnnc1C1(CCC1)O2.
What is the InChIKey of 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]?
The InChIKey is LVBCEWPKHVWXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-16(18)7-2-3-9-8(6-7)15-10(12-13-14-15)11(19-9)4-1-5-11/h2-3,6H,1,4-5H2.
What are the key properties of 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine]?
8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine] has a molecular weight of 259.22 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-nitrospiro[cyclobutane-1,4'-tetrazolo[5,1-c][1,4]benzoxazine] is sourced from PubChem (CID 59410523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).