8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine

C8H5N5O3 — CID 14900509

IUPAC8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1CO2
InChIInChI=1S/C8H5N5O3/c14-13(15)5-1-2-7-6(3-5)12-8(4-16-7)9-10-11-12/h1-3H,4H2
InChIKeyVWYLAJGELXPDST-UHFFFAOYSA-N
MW219.16 g/mol
LogP0.46
Rot. Bonds1

About 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine

8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine (PubChem CID 14900509) has the molecular formula C8H5N5O3 and a molecular weight of 219.16 g/mol. Its IUPAC name is 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine
PubChem CID14900509
Molecular FormulaC8H5N5O3
Molecular Weight219.16 g/mol
Exact Mass219.04
IUPAC Name8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1CO2
InChIInChI=1S/C8H5N5O3/c14-13(15)5-1-2-7-6(3-5)12-8(4-16-7)9-10-11-12/h1-3H,4H2
InChIKeyVWYLAJGELXPDST-UHFFFAOYSA-N
XLogP0.46
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 50.46
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-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine?
The IUPAC name of 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine (CID 14900509) is 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine.
What is the SMILES notation for 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine?
The canonical SMILES for 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine is O=[N+]([O-])c1ccc2c(c1)-n1nnnc1CO2.
What is the InChIKey of 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine?
The InChIKey is VWYLAJGELXPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O3/c14-13(15)5-1-2-7-6(3-5)12-8(4-16-7)9-10-11-12/h1-3H,4H2.
What are the key properties of 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine?
8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine has a molecular weight of 219.16 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4H-tetrazolo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 14900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).