8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one

C16H9F3N2O3S — CID 118732005

IUPAC8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one
SMILESO=c1cc(Sc2ccc(C(F)(F)F)cc2)c2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C16H9F3N2O3S/c17-16(18,19)9-4-6-10(7-5-9)25-13-8-14(22)20-15-11(13)2-1-3-12(15)21(23)24/h1-8H,(H,20,22)
InChIKeyRNFKEPXNYPIQHF-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.61
Rot. Bonds3

About 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one

8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one (PubChem CID 118732005) has the molecular formula C16H9F3N2O3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one.

Molecular Properties

Compound Name8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one
PubChem CID118732005
Molecular FormulaC16H9F3N2O3S
Molecular Weight366.32 g/mol
Exact Mass366.03
IUPAC Name8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one
SMILESO=c1cc(Sc2ccc(C(F)(F)F)cc2)c2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C16H9F3N2O3S/c17-16(18,19)9-4-6-10(7-5-9)25-13-8-14(22)20-15-11(13)2-1-3-12(15)21(23)24/h1-8H,(H,20,22)
InChIKeyRNFKEPXNYPIQHF-UHFFFAOYSA-N
XLogP4.61
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one?
The IUPAC name of 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one (CID 118732005) is 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one.
What is the SMILES notation for 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one?
The canonical SMILES for 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one is O=c1cc(Sc2ccc(C(F)(F)F)cc2)c2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one?
The InChIKey is RNFKEPXNYPIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3S/c17-16(18,19)9-4-6-10(7-5-9)25-13-8-14(22)20-15-11(13)2-1-3-12(15)21(23)24/h1-8H,(H,20,22).
What are the key properties of 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one?
8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one has a molecular weight of 366.32 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one is sourced from PubChem (CID 118732005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).