[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium

C16H14Cl2F3N3O6 — CID 154244801

IUPAC[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
SMILESO=C(OCON=[N+]([O-])N1CCOCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3N3O6/c17-10-5-9-6-11(14(16(19,20)21)30-13(9)12(18)7-10)15(25)28-8-29-22-24(26)23-1-3-27-4-2-23/h5-7,14H,1-4,8H2
InChIKeyHPZAFEMEHISDBC-UHFFFAOYSA-N
MW472.20 g/mol
LogP3.34
Rot. Bonds5

About [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium

[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium (PubChem CID 154244801) has the molecular formula C16H14Cl2F3N3O6 and a molecular weight of 472.20 g/mol. Its IUPAC name is [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium.

Molecular Properties

Compound Name[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
PubChem CID154244801
Molecular FormulaC16H14Cl2F3N3O6
Molecular Weight472.20 g/mol
Exact Mass471.02
IUPAC Name[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
SMILESO=C(OCON=[N+]([O-])N1CCOCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3N3O6/c17-10-5-9-6-11(14(16(19,20)21)30-13(9)12(18)7-10)15(25)28-8-29-22-24(26)23-1-3-27-4-2-23/h5-7,14H,1-4,8H2
InChIKeyHPZAFEMEHISDBC-UHFFFAOYSA-N
XLogP3.34
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
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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Related Compounds

6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 991766
2-[methyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118238695
2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118238737
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
CID 118239226
(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)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239247
(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
[3-(azetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239259

Frequently Asked Questions

What is the IUPAC name of [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium?
The IUPAC name of [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium (CID 154244801) is [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium.
What is the SMILES notation for [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium?
The canonical SMILES for [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium is O=C(OCON=[N+]([O-])N1CCOCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium?
The InChIKey is HPZAFEMEHISDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N3O6/c17-10-5-9-6-11(14(16(19,20)21)30-13(9)12(18)7-10)15(25)28-8-29-22-24(26)23-1-3-27-4-2-23/h5-7,14H,1-4,8H2.
What are the key properties of [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium?
[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium has a molecular weight of 472.20 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium is sourced from PubChem (CID 154244801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).