5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene

C7H6F2N2O4 — CID 175910011

IUPAC5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene
SMILESCC1(F)C=CC([N+](=O)[O-])=C([N+](=O)[O-])C1F
InChIInChI=1S/C7H6F2N2O4/c1-7(9)3-2-4(10(12)13)5(6(7)8)11(14)15/h2-3,6H,1H3
InChIKeyXHPYTBATNMIYJN-UHFFFAOYSA-N
MW220.13 g/mol
LogP1.39
Rot. Bonds2

About 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene

5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene (PubChem CID 175910011) has the molecular formula C7H6F2N2O4 and a molecular weight of 220.13 g/mol. Its IUPAC name is 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene
PubChem CID175910011
Molecular FormulaC7H6F2N2O4
Molecular Weight220.13 g/mol
Exact Mass220.03
IUPAC Name5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene
SMILESCC1(F)C=CC([N+](=O)[O-])=C([N+](=O)[O-])C1F
InChIInChI=1S/C7H6F2N2O4/c1-7(9)3-2-4(10(12)13)5(6(7)8)11(14)15/h2-3,6H,1H3
InChIKeyXHPYTBATNMIYJN-UHFFFAOYSA-N
XLogP1.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 51.39
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

2,4-Dinitro-4-(trifluoromethyl)-benzeneamine
CID 88738014
1,5-Difluoro-2,5-dinitrobenzene
CID 129775389
1,2-Dinitrocyclohexa-1,3-diene
CID 18624286
5,6-Difluoro-2,6-dinitrocyclohexa-1,3-diene
CID 18944754
6-Fluoro-1,2-dinitrocyclohexa-1,3-diene
CID 19841440
1-Fluoro-3-nitrotoluene
CID 69422064
5-Chloro-1,2,6-trifluoro-5-methyl-3,4-dinitrocyclohexa-1,3-diene
CID 87431104
5-Fluoro-2,5-dinitrocyclohexa-1,3-diene
CID 88368573
2-Chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene
CID 88634433
1,5,6-Trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene
CID 88698265
2,6-Difluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 88976764
2-Fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 89028210

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene (CID 175910011) is 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene is CC1(F)C=CC([N+](=O)[O-])=C([N+](=O)[O-])C1F.
What is the InChIKey of 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene?
The InChIKey is XHPYTBATNMIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O4/c1-7(9)3-2-4(10(12)13)5(6(7)8)11(14)15/h2-3,6H,1H3.
What are the key properties of 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene?
5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene has a molecular weight of 220.13 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 175910011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).