2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H18F8N2O6S — CID 122699907

About 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699907) has the molecular formula C17H18F8N2O6S and a molecular weight of 530.39 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 122699907
• Molecular Formula: C17H18F8N2O6S
• Molecular Weight: 530.39 g/mol
• Exact Mass: 530.08
• IUPAC Name: 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCCN(C)CCO[N+](=O)[O-])=C2
• InChI: InChI=1S/C17H18F8N2O6S/c1-10-7-12(34(21,22,23,24)25)8-11-9-13(15(17(18,19)20)33-14(10)11)16(28)31-5-3-26(2)4-6-32-27(29)30/h7-9,15H,3-6H2,1-2H3
• InChIKey: MJHKXKULMWNPLL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 91.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699907) is 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCCN(C)CCO[N+](=O)[O-])=C2.

What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is MJHKXKULMWNPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F8N2O6S/c1-10-7-12(34(21,22,23,24)25)8-11-9-13(15(17(18,19)20)33-14(10)11)16(28)31-5-3-26(2)4-6-32-27(29)30/h7-9,15H,3-6H2,1-2H3.

What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 530.39 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(2-nitrooxyethyl)amino]ethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).