4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one

C13H12F2N2O3 — CID 106702116

IUPAC4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESO=C1Nc2c([N+](=O)[O-])cccc2C12CCC(F)(F)CC2
InChIInChI=1S/C13H12F2N2O3/c14-13(15)6-4-12(5-7-13)8-2-1-3-9(17(19)20)10(8)16-11(12)18/h1-3H,4-7H2,(H,16,18)
InChIKeyZVFTXAUTBXZVLB-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.99
Rot. Bonds1

About 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one

4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one (PubChem CID 106702116) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one
PubChem CID106702116
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESO=C1Nc2c([N+](=O)[O-])cccc2C12CCC(F)(F)CC2
InChIInChI=1S/C13H12F2N2O3/c14-13(15)6-4-12(5-7-13)8-2-1-3-9(17(19)20)10(8)16-11(12)18/h1-3H,4-7H2,(H,16,18)
InChIKeyZVFTXAUTBXZVLB-UHFFFAOYSA-N
XLogP2.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
CID 164939916
(2R)-2-bromo-3,3-difluoro-7-nitro-1,2-dihydroindene
CID 125485498
1-(2-chloro-6-nitrophenyl)-4,4-difluoropiperidine
CID 163241693
1-(2-nitrophenyl)cyclopropan-1-amine
CID 55253196
7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 140882901
2'-ethyl-7-nitrospiro[1,2-dihydroindole-3,4'-oxane]
CID 106701742
1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
CID 22019375
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
CID 171835903
1-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 10888753
7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 135124158
7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115948970
(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10376769

Frequently Asked Questions

What is the IUPAC name of 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one?
The IUPAC name of 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one (CID 106702116) is 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one.
What is the SMILES notation for 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one?
The canonical SMILES for 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one is O=C1Nc2c([N+](=O)[O-])cccc2C12CCC(F)(F)CC2.
What is the InChIKey of 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one?
The InChIKey is ZVFTXAUTBXZVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-13(15)6-4-12(5-7-13)8-2-1-3-9(17(19)20)10(8)16-11(12)18/h1-3H,4-7H2,(H,16,18).
What are the key properties of 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one?
4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one has a molecular weight of 282.25 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 106702116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).