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

C15H12Cl2F3N3O6 — CID 118247773

IUPAC(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
SMILESO=C(OCO/N=[N+](\[O-])N1CC(O)C1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O6/c16-8-1-7-2-10(13(15(18,19)20)29-12(7)11(17)3-8)14(25)27-6-28-21-23(26)22-4-9(24)5-22/h1-3,9,13,24H,4-6H2/b23-21-
InChIKeyLDGYQZIETAGCJZ-LNVKXUELSA-N
MW458.18 g/mol
LogP2.69
Rot. Bonds5

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

(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium (PubChem CID 118247773) has the molecular formula C15H12Cl2F3N3O6 and a molecular weight of 458.18 g/mol. Its IUPAC name is (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium.

Molecular Properties

Compound Name(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
PubChem CID118247773
Molecular FormulaC15H12Cl2F3N3O6
Molecular Weight458.18 g/mol
Exact Mass457.01
IUPAC Name(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
SMILESO=C(OCO/N=[N+](\[O-])N1CC(O)C1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O6/c16-8-1-7-2-10(13(15(18,19)20)29-12(7)11(17)3-8)14(25)27-6-28-21-23(26)22-4-9(24)5-22/h1-3,9,13,24H,4-6H2/b23-21-
InChIKeyLDGYQZIETAGCJZ-LNVKXUELSA-N
XLogP2.69
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The IUPAC name of (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium (CID 118247773) is (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium.
What is the SMILES notation for (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The canonical SMILES for (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium is O=C(OCO/N=[N+](\[O-])N1CC(O)C1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The InChIKey is LDGYQZIETAGCJZ-LNVKXUELSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O6/c16-8-1-7-2-10(13(15(18,19)20)29-12(7)11(17)3-8)14(25)27-6-28-21-23(26)22-4-9(24)5-22/h1-3,9,13,24H,4-6H2/b23-21-.
What are the key properties of (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium has a molecular weight of 458.18 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium is sourced from PubChem (CID 118247773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).