(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

C15H12Cl2F3N3O7 — CID 118239257

IUPAC(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
SMILESCN(CC(=O)O)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O7/c1-22(5-11(24)25)23(27)21-29-6-28-14(26)9-3-7-2-8(16)4-10(17)12(7)30-13(9)15(18,19)20/h2-4,13H,5-6H2,1H3,(H,24,25)/b23-21-
InChIKeyLDCPYEAGTLJVQB-LNVKXUELSA-N
MW474.18 g/mol
LogP3.03
Rot. Bonds7

About (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (PubChem CID 118239257) has the molecular formula C15H12Cl2F3N3O7 and a molecular weight of 474.18 g/mol. Its IUPAC name is (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
PubChem CID118239257
Molecular FormulaC15H12Cl2F3N3O7
Molecular Weight474.18 g/mol
Exact Mass473.00
IUPAC Name(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
SMILESCN(CC(=O)O)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O7/c1-22(5-11(24)25)23(27)21-29-6-28-14(26)9-3-7-2-8(16)4-10(17)12(7)30-13(9)15(18,19)20/h2-4,13H,5-6H2,1H3,(H,24,25)/b23-21-
InChIKeyLDCPYEAGTLJVQB-LNVKXUELSA-N
XLogP3.03
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.18
LogP ≤ 53.03
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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Related Compounds

Ethyl 6,8-dichloro-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate
CID 176423662
Ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 9927934
ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 20601614
4-Hydroxybutyl (2s)-6,8-dichloro-2-(trifluoromethyl)-2h-chromene-3-carboxylate
CID 91237753
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
[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)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239247
(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239251

Frequently Asked Questions

What is the IUPAC name of (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The IUPAC name of (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (CID 118239257) is (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.
What is the SMILES notation for (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The canonical SMILES for (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is CN(CC(=O)O)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The InChIKey is LDCPYEAGTLJVQB-LNVKXUELSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O7/c1-22(5-11(24)25)23(27)21-29-6-28-14(26)9-3-7-2-8(16)4-10(17)12(7)30-13(9)15(18,19)20/h2-4,13H,5-6H2,1H3,(H,24,25)/b23-21-.
What are the key properties of (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium has a molecular weight of 474.18 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is sourced from PubChem (CID 118239257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).