2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane

C16H21FN4O4+2 — CID 6984905

IUPAC2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C3c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O4/c1-14(2)15(20(22)23)7-18-9-16(14,21(24)25)10-19(8-15)13(18)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3/p+2
InChIKeySQOKPADBERIOQM-UHFFFAOYSA-P
MW352.37 g/mol
LogP-1.31
Rot. Bonds3

About 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane

2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane (PubChem CID 6984905) has the molecular formula C16H21FN4O4+2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
PubChem CID6984905
Molecular FormulaC16H21FN4O4+2
Molecular Weight352.37 g/mol
Exact Mass352.15
IUPAC Name2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C3c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O4/c1-14(2)15(20(22)23)7-18-9-16(14,21(24)25)10-19(8-15)13(18)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3/p+2
InChIKeySQOKPADBERIOQM-UHFFFAOYSA-P
XLogP-1.31
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
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

6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 7367854
2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
CID 6985177
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7112397
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
6,6-dimethyl-5,7-dinitro-2-(4-propan-2-yloxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decane
CID 1421408
1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168605
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile
CID 45103079
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
(4R)-4-(4-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7800354
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(4R)-4-(4-fluoro-2-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188183

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane (CID 6984905) is 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane is CC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C3c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The InChIKey is SQOKPADBERIOQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H19FN4O4/c1-14(2)15(20(22)23)7-18-9-16(14,21(24)25)10-19(8-15)13(18)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3/p+2.
What are the key properties of 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane has a molecular weight of 352.37 g/mol, XLogP of -1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 6984905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).