2,2-difluoro-7-nitro-1,4-benzoxazine

C8H4F2N2O3 — CID 139905823

IUPAC2,2-difluoro-7-nitro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)OC(F)(F)C=N2
InChIInChI=1S/C8H4F2N2O3/c9-8(10)4-11-6-2-1-5(12(13)14)3-7(6)15-8/h1-4H
InChIKeyLBUPHIUOAQLFCD-UHFFFAOYSA-N
MW214.13 g/mol
LogP2.28
Rot. Bonds1

About 2,2-difluoro-7-nitro-1,4-benzoxazine

2,2-difluoro-7-nitro-1,4-benzoxazine (PubChem CID 139905823) has the molecular formula C8H4F2N2O3 and a molecular weight of 214.13 g/mol. Its IUPAC name is 2,2-difluoro-7-nitro-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-difluoro-7-nitro-1,4-benzoxazine
PubChem CID139905823
Molecular FormulaC8H4F2N2O3
Molecular Weight214.13 g/mol
Exact Mass214.02
IUPAC Name2,2-difluoro-7-nitro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)OC(F)(F)C=N2
InChIInChI=1S/C8H4F2N2O3/c9-8(10)4-11-6-2-1-5(12(13)14)3-7(6)15-8/h1-4H
InChIKeyLBUPHIUOAQLFCD-UHFFFAOYSA-N
XLogP2.28
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
5-nitro-3H-indole
CID 22320744
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
CID 54521392
4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine
CID 59443043
3,7-dinitrophenoxathiine
CID 24973293
3,6-dinitro-9H-xanthene
CID 23462424
(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
CID 97109474
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
CID 87922648
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
7-nitro-2H-1,2,4-benzothiadiazine
CID 150516987
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-7-nitro-1,4-benzoxazine?
The IUPAC name of 2,2-difluoro-7-nitro-1,4-benzoxazine (CID 139905823) is 2,2-difluoro-7-nitro-1,4-benzoxazine.
What is the SMILES notation for 2,2-difluoro-7-nitro-1,4-benzoxazine?
The canonical SMILES for 2,2-difluoro-7-nitro-1,4-benzoxazine is O=[N+]([O-])c1ccc2c(c1)OC(F)(F)C=N2.
What is the InChIKey of 2,2-difluoro-7-nitro-1,4-benzoxazine?
The InChIKey is LBUPHIUOAQLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O3/c9-8(10)4-11-6-2-1-5(12(13)14)3-7(6)15-8/h1-4H.
What are the key properties of 2,2-difluoro-7-nitro-1,4-benzoxazine?
2,2-difluoro-7-nitro-1,4-benzoxazine has a molecular weight of 214.13 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-7-nitro-1,4-benzoxazine is sourced from PubChem (CID 139905823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).