4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one

C6H2F5NO3 — CID 167441498

IUPAC4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one
SMILESO=C1C=CC(F)(F)C(F)(F)C1(F)[N+](=O)[O-]
InChIInChI=1S/C6H2F5NO3/c7-4(8)2-1-3(13)5(9,12(14)15)6(4,10)11/h1-2H
InChIKeyIAZHUYRSZLKLNK-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.34
Rot. Bonds1

About 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one

4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one (PubChem CID 167441498) has the molecular formula C6H2F5NO3 and a molecular weight of 231.08 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one
PubChem CID167441498
Molecular FormulaC6H2F5NO3
Molecular Weight231.08 g/mol
Exact Mass231.00
IUPAC Name4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one
SMILESO=C1C=CC(F)(F)C(F)(F)C1(F)[N+](=O)[O-]
InChIInChI=1S/C6H2F5NO3/c7-4(8)2-1-3(13)5(9,12(14)15)6(4,10)11/h1-2H
InChIKeyIAZHUYRSZLKLNK-UHFFFAOYSA-N
XLogP1.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652
1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene
CID 14570704
2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol
CID 175581784
4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
CID 164578425
6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
CID 10465353
4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one
CID 14270490
5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene
CID 174393579
2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
CID 53420663
4-bromo-4-nitrocyclohexa-1,5-dien-1-amine
CID 140501915
4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
CID 172555987
4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 12969847
1,2-dimethyl-4-nitro-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
CID 21262190

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one?
The IUPAC name of 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one (CID 167441498) is 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one?
The canonical SMILES for 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one is O=C1C=CC(F)(F)C(F)(F)C1(F)[N+](=O)[O-].
What is the InChIKey of 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one?
The InChIKey is IAZHUYRSZLKLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F5NO3/c7-4(8)2-1-3(13)5(9,12(14)15)6(4,10)11/h1-2H.
What are the key properties of 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one?
4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one has a molecular weight of 231.08 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluoro-6-nitrocyclohex-2-en-1-one is sourced from PubChem (CID 167441498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).