[6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium

C17H17ClF3N3O6 — CID 118239267

IUPAC[6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCON=[N+]([O-])N1CC(O)C1)C(C(F)(F)F)O2
InChIInChI=1S/C17H17ClF3N3O6/c1-8-3-13-11(9(2)14(8)18)4-12(15(30-13)17(19,20)21)16(26)28-7-29-22-24(27)23-5-10(25)6-23/h3-4,10,15,25H,5-7H2,1-2H3
InChIKeyNLNNPMMEIVVOBC-UHFFFAOYSA-N
MW451.79 g/mol
LogP2.65
Rot. Bonds5

About [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium

[6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium (PubChem CID 118239267) has the molecular formula C17H17ClF3N3O6 and a molecular weight of 451.79 g/mol. Its IUPAC name is [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium.

Molecular Properties

Compound Name[6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
PubChem CID118239267
Molecular FormulaC17H17ClF3N3O6
Molecular Weight451.79 g/mol
Exact Mass451.08
IUPAC Name[6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCON=[N+]([O-])N1CC(O)C1)C(C(F)(F)F)O2
InChIInChI=1S/C17H17ClF3N3O6/c1-8-3-13-11(9(2)14(8)18)4-12(15(30-13)17(19,20)21)16(26)28-7-29-22-24(27)23-5-10(25)6-23/h3-4,10,15,25H,5-7H2,1-2H3
InChIKeyNLNNPMMEIVVOBC-UHFFFAOYSA-N
XLogP2.65
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 52.65
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'}

Analyze [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The IUPAC name of [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium (CID 118239267) is [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium.
What is the SMILES notation for [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The canonical SMILES for [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCON=[N+]([O-])N1CC(O)C1)C(C(F)(F)F)O2.
What is the InChIKey of [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The InChIKey is NLNNPMMEIVVOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O6/c1-8-3-13-11(9(2)14(8)18)4-12(15(30-13)17(19,20)21)16(26)28-7-29-22-24(27)23-5-10(25)6-23/h3-4,10,15,25H,5-7H2,1-2H3.
What are the key properties of [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
[6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium has a molecular weight of 451.79 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium is sourced from PubChem (CID 118239267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).