[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H12Cl2F3N3O5 — CID 118239259

IUPAC[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCOn1on1N1CCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O5/c16-9-4-8-5-10(13(15(18,19)20)27-12(8)11(17)6-9)14(24)25-7-26-23-22(28-23)21-2-1-3-21/h4-6,13H,1-3,7H2
InChIKeyPCMTUWILRAYROW-UHFFFAOYSA-N
MW442.18 g/mol
LogP2.87
Rot. Bonds5

About [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118239259) has the molecular formula C15H12Cl2F3N3O5 and a molecular weight of 442.18 g/mol. Its IUPAC name is [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118239259
Molecular FormulaC15H12Cl2F3N3O5
Molecular Weight442.18 g/mol
Exact Mass441.01
IUPAC Name[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCOn1on1N1CCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O5/c16-9-4-8-5-10(13(15(18,19)20)27-12(8)11(17)6-9)14(24)25-7-26-23-22(28-23)21-2-1-3-21/h4-6,13H,1-3,7H2
InChIKeyPCMTUWILRAYROW-UHFFFAOYSA-N
XLogP2.87
TPSA71.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 11718929
4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 73072311
2-[methyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118238695
2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118238702
2-nitrooxyethoxycarbonyloxymethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118238703
[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239228
(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239233
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239240
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
CID 118239255
(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239256
(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 118239257
(Z)-azetidin-1-yl-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 118239258

Frequently Asked Questions

What is the IUPAC name of [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118239259) is [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCOn1on1N1CCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is PCMTUWILRAYROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O5/c16-9-4-8-5-10(13(15(18,19)20)27-12(8)11(17)6-9)14(24)25-7-26-23-22(28-23)21-2-1-3-21/h4-6,13H,1-3,7H2.
What are the key properties of [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 442.18 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118239259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).