1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one

C11H9F3N2O3 — CID 170791467

IUPAC1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(F)cn1C1=CCC(F)(F)CC1
InChIInChI=1S/C11H9F3N2O3/c12-7-5-9(16(18)19)10(17)15(6-7)8-1-3-11(13,14)4-2-8/h1,5-6H,2-4H2
InChIKeyBGNSDGMRVZUFGG-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.56
Rot. Bonds2

About 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one

1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one (PubChem CID 170791467) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one
PubChem CID170791467
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(F)cn1C1=CCC(F)(F)CC1
InChIInChI=1S/C11H9F3N2O3/c12-7-5-9(16(18)19)10(17)15(6-7)8-1-3-11(13,14)4-2-8/h1,5-6H,2-4H2
InChIKeyBGNSDGMRVZUFGG-UHFFFAOYSA-N
XLogP2.56
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.56
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-fluoro-1-methyl-3-nitropyridin-2-one;5-fluoro-3-nitro-1H-pyridin-2-one
CID 158439943
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CID 157041876
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CID 117303487
3-amino-1-(3,4-dihydro-2H-pyran-5-yl)-5-fluoropyridin-2-one
CID 137450688
5-fluoro-2-(3-methoxy-3-methylazetidin-1-yl)-3-nitropyridine
CID 126825767
4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine
CID 165487745
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 170584721
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one?
The IUPAC name of 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one (CID 170791467) is 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one?
The canonical SMILES for 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(F)cn1C1=CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one?
The InChIKey is BGNSDGMRVZUFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-7-5-9(16(18)19)10(17)15(6-7)8-1-3-11(13,14)4-2-8/h1,5-6H,2-4H2.
What are the key properties of 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one?
1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one has a molecular weight of 274.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one is sourced from PubChem (CID 170791467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).