3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one

C6H3F3N2O4S — CID 124672283

IUPAC3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one
SMILESO=c1[nH]cc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3F3N2O4S/c7-6(8,9)16(15)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)/t16-/m0/s1
InChIKeyOETQKEGTMGFGND-INIZCTEOSA-N
MW256.16 g/mol
LogP0.91
Rot. Bonds2

About 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one

3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one (PubChem CID 124672283) has the molecular formula C6H3F3N2O4S and a molecular weight of 256.16 g/mol. Its IUPAC name is 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one
PubChem CID124672283
Molecular FormulaC6H3F3N2O4S
Molecular Weight256.16 g/mol
Exact Mass255.98
IUPAC Name3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one
SMILESO=c1[nH]cc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H3F3N2O4S/c7-6(8,9)16(15)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)/t16-/m0/s1
InChIKeyOETQKEGTMGFGND-INIZCTEOSA-N
XLogP0.91
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
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

3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092130
3-nitro-5-(2,4,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092307
2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
CID 4093632
2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene
CID 11909073
5-(difluoromethyl)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one
CID 133102983
5-fluoro-1-methyl-3-nitropyridin-2-one;5-fluoro-3-nitro-1H-pyridin-2-one
CID 158439943
5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
CID 169453634
4-(difluoromethyl)-3-methyl-5-nitro-1H-pyridin-2-one
CID 118812631
N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide
CID 99840421
5-methoxy-3-nitro-6-(trifluoromethoxy)-1H-pyridin-2-one
CID 134665025
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130766616
5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile
CID 160770499

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one?
The IUPAC name of 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one (CID 124672283) is 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one?
The canonical SMILES for 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one is O=c1[nH]cc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one?
The InChIKey is OETQKEGTMGFGND-INIZCTEOSA-N. The full InChI is InChI=1S/C6H3F3N2O4S/c7-6(8,9)16(15)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)/t16-/m0/s1.
What are the key properties of 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one?
3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one has a molecular weight of 256.16 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one is sourced from PubChem (CID 124672283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).