(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

C15H12Cl2F3N3O5 — CID 144889819

IUPAC(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
SMILESO=C(OCO/N=[N+](\[O-])N1CCC1)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O5/c16-9-4-8-5-10(13(15(18,19)20)28-12(8)11(17)6-9)14(24)26-7-27-21-23(25)22-2-1-3-22/h4-6,13H,1-3,7H2/b23-21-/t13-/m0/s1
InChIKeyZZHSLCNOIJLDJD-KXPYNAFFSA-N
MW442.18 g/mol
LogP3.72
Rot. Bonds5

About (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (PubChem CID 144889819) has the molecular formula C15H12Cl2F3N3O5 and a molecular weight of 442.18 g/mol. Its IUPAC name is (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
PubChem CID144889819
Molecular FormulaC15H12Cl2F3N3O5
Molecular Weight442.18 g/mol
Exact Mass441.01
IUPAC Name(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
SMILESO=C(OCO/N=[N+](\[O-])N1CCC1)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O5/c16-9-4-8-5-10(13(15(18,19)20)28-12(8)11(17)6-9)14(24)26-7-27-21-23(25)22-2-1-3-22/h4-6,13H,1-3,7H2/b23-21-/t13-/m0/s1
InChIKeyZZHSLCNOIJLDJD-KXPYNAFFSA-N
XLogP3.72
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The IUPAC name of (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (CID 144889819) is (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.
What is the SMILES notation for (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The canonical SMILES for (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is O=C(OCO/N=[N+](\[O-])N1CCC1)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The InChIKey is ZZHSLCNOIJLDJD-KXPYNAFFSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O5/c16-9-4-8-5-10(13(15(18,19)20)28-12(8)11(17)6-9)14(24)26-7-27-21-23(25)22-2-1-3-22/h4-6,13H,1-3,7H2/b23-21-/t13-/m0/s1.
What are the key properties of (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium has a molecular weight of 442.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is sourced from PubChem (CID 144889819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).