4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene

C8H11FN2O4 — CID 163806189

IUPAC4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene
SMILESCC1(F)CC=C([N+](=O)[O-])CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H11FN2O4/c1-7(9)4-3-6(10(12)13)5-8(7,2)11(14)15/h3H,4-5H2,1-2H3
InChIKeyNJFZBHCTVKKPJF-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.70
Rot. Bonds2

About 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene

4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene (PubChem CID 163806189) has the molecular formula C8H11FN2O4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene.

Molecular Properties

Compound Name4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene
PubChem CID163806189
Molecular FormulaC8H11FN2O4
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene
SMILESCC1(F)CC=C([N+](=O)[O-])CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H11FN2O4/c1-7(9)4-3-6(10(12)13)5-8(7,2)11(14)15/h3H,4-5H2,1-2H3
InChIKeyNJFZBHCTVKKPJF-UHFFFAOYSA-N
XLogP1.70
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.70
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

5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
ethane;1-nitrocyclohexene
CID 123419787
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
5-fluoro-3-nitro-2H-pyrrole
CID 174653534
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
1-(3,3-difluoro-1-methylcyclobutyl)-3-nitro-6-pyridin-3-yl-2H-pyridine
CID 175174631
4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one
CID 163958281
4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
CID 80753340
N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide
CID 163604247
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216
cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one
CID 15274604
6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol
CID 87593431

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene?
The IUPAC name of 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene (CID 163806189) is 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene.
What is the SMILES notation for 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene?
The canonical SMILES for 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene is CC1(F)CC=C([N+](=O)[O-])CC1(C)[N+](=O)[O-].
What is the InChIKey of 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene?
The InChIKey is NJFZBHCTVKKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O4/c1-7(9)4-3-6(10(12)13)5-8(7,2)11(14)15/h3H,4-5H2,1-2H3.
What are the key properties of 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene?
4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene has a molecular weight of 218.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene is sourced from PubChem (CID 163806189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).