3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine

C10H8F2N2O6 — CID 71651254

IUPAC3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine
SMILESCC1(C)Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC1(F)F
InChIInChI=1S/C10H8F2N2O6/c1-9(2)10(11,12)20-8-6(14(17)18)3-5(13(15)16)4-7(8)19-9/h3-4H,1-2H3
InChIKeyPZPLPCRWIXRRIB-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.65
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine

3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine (PubChem CID 71651254) has the molecular formula C10H8F2N2O6 and a molecular weight of 290.18 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine
PubChem CID71651254
Molecular FormulaC10H8F2N2O6
Molecular Weight290.18 g/mol
Exact Mass290.04
IUPAC Name3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine
SMILESCC1(C)Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC1(F)F
InChIInChI=1S/C10H8F2N2O6/c1-9(2)10(11,12)20-8-6(14(17)18)3-5(13(15)16)4-7(8)19-9/h3-4H,1-2H3
InChIKeyPZPLPCRWIXRRIB-UHFFFAOYSA-N
XLogP2.65
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-methyl-1,3-dinitrodibenzo-p-dioxin
CID 134912899
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
CID 68502398
2-methyl-1,3,5-trinitrobenzene
CID 87172748
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
N-methyl-N-(2,4,6-trinitrophenyl)nitramide;nitric acid
CID 88518271
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine (CID 71651254) is 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine is CC1(C)Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC1(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine?
The InChIKey is PZPLPCRWIXRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O6/c1-9(2)10(11,12)20-8-6(14(17)18)3-5(13(15)16)4-7(8)19-9/h3-4H,1-2H3.
What are the key properties of 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine?
3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine has a molecular weight of 290.18 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine is sourced from PubChem (CID 71651254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).