4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine

C8H3F2N5O3 — CID 59410517

IUPAC4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1C(F)(F)O2
InChIInChI=1S/C8H3F2N5O3/c9-8(10)7-11-12-13-14(7)5-3-4(15(16)17)1-2-6(5)18-8/h1-3H
InChIKeyYGNVZVHUGVJRMF-UHFFFAOYSA-N
MW255.14 g/mol
LogP1.01
Rot. Bonds1

About 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine

4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine (PubChem CID 59410517) has the molecular formula C8H3F2N5O3 and a molecular weight of 255.14 g/mol. Its IUPAC name is 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
PubChem CID59410517
Molecular FormulaC8H3F2N5O3
Molecular Weight255.14 g/mol
Exact Mass255.02
IUPAC Name4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)-n1nnnc1C(F)(F)O2
InChIInChI=1S/C8H3F2N5O3/c9-8(10)7-11-12-13-14(7)5-3-4(15(16)17)1-2-6(5)18-8/h1-3H
InChIKeyYGNVZVHUGVJRMF-UHFFFAOYSA-N
XLogP1.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.01
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 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
The IUPAC name of 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine (CID 59410517) is 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine.
What is the SMILES notation for 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
The canonical SMILES for 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine is O=[N+]([O-])c1ccc2c(c1)-n1nnnc1C(F)(F)O2.
What is the InChIKey of 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
The InChIKey is YGNVZVHUGVJRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F2N5O3/c9-8(10)7-11-12-13-14(7)5-3-4(15(16)17)1-2-6(5)18-8/h1-3H.
What are the key properties of 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine?
4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine has a molecular weight of 255.14 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-8-nitrotetrazolo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 59410517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).