[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate

C21H11F6N3O6S — CID 168585467

IUPAC[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(-c2cc([N+](=O)[O-])ccc2OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H11F6N3O6S/c1-10-4-15(17(9-28)19(31)29-10)16-8-13(30(32)33)2-3-18(16)36-37(34,35)14-6-11(20(22,23)24)5-12(7-14)21(25,26)27/h2-8H,1H3,(H,29,31)
InChIKeyVOEBTGVZXVZDCS-UHFFFAOYSA-N
MW547.39 g/mol
LogP4.94
Rot. Bonds5

About [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate

[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 168585467) has the molecular formula C21H11F6N3O6S and a molecular weight of 547.39 g/mol. Its IUPAC name is [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID168585467
Molecular FormulaC21H11F6N3O6S
Molecular Weight547.39 g/mol
Exact Mass547.03
IUPAC Name[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(-c2cc([N+](=O)[O-])ccc2OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H11F6N3O6S/c1-10-4-15(17(9-28)19(31)29-10)16-8-13(30(32)33)2-3-18(16)36-37(34,35)14-6-11(20(22,23)24)5-12(7-14)21(25,26)27/h2-8H,1H3,(H,29,31)
InChIKeyVOEBTGVZXVZDCS-UHFFFAOYSA-N
XLogP4.94
TPSA143.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.39
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
CID 168584576
6-methyl-4-[2-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586968
6-methyl-2-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]-1H-pyridine-3-carbonitrile
CID 168585170
6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
4-(4-tert-butyl-2-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585799
4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586078
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585845
4-[2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586809
4-[2,4-difluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585524
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate
CID 168586218
6-methyl-4-[3-methyl-5-(trifluoromethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586808

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 168585467) is [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate is Cc1cc(-c2cc([N+](=O)[O-])ccc2OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is VOEBTGVZXVZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N3O6S/c1-10-4-15(17(9-28)19(31)29-10)16-8-13(30(32)33)2-3-18(16)36-37(34,35)14-6-11(20(22,23)24)5-12(7-14)21(25,26)27/h2-8H,1H3,(H,29,31).
What are the key properties of [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate?
[2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 547.39 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-4-nitrophenyl] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 168585467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).