methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate

C13H8F3N3O4S — CID 2746900

IUPACmethyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8F3N3O4S/c1-23-12(20)7-4-9(19(21)22)11(18-5-7)24-10-3-2-8(6-17-10)13(14,15)16/h2-6H,1H3
InChIKeyGRQPGAKZKBKVGZ-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.34
Rot. Bonds4

About methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate

methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate (PubChem CID 2746900) has the molecular formula C13H8F3N3O4S and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate
PubChem CID2746900
Molecular FormulaC13H8F3N3O4S
Molecular Weight359.29 g/mol
Exact Mass359.02
IUPAC Namemethyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8F3N3O4S/c1-23-12(20)7-4-9(19(21)22)11(18-5-7)24-10-3-2-8(6-17-10)13(14,15)16/h2-6H,1H3
InChIKeyGRQPGAKZKBKVGZ-UHFFFAOYSA-N
XLogP3.34
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate (CID 2746900) is methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate is COC(=O)c1cnc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is GRQPGAKZKBKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O4S/c1-23-12(20)7-4-9(19(21)22)11(18-5-7)24-10-3-2-8(6-17-10)13(14,15)16/h2-6H,1H3.
What are the key properties of methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate?
methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 359.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 2746900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).