[3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate

C14H10Cl4N2O6 — CID 3047595

IUPAC[3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate
SMILESO=C(OCc1c(COC(=O)C(Cl)Cl)[n+](=O)c2ccccc2n1[O-])C(Cl)Cl
InChIInChI=1S/C14H10Cl4N2O6/c15-11(16)13(21)25-5-9-10(6-26-14(22)12(17)18)20(24)8-4-2-1-3-7(8)19(9)23/h1-4,11-12H,5-6H2
InChIKeyKTNWNVXFTSSDSX-UHFFFAOYSA-N
MW444.05 g/mol
LogP2.60
Rot. Bonds6

About [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate

[3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate (PubChem CID 3047595) has the molecular formula C14H10Cl4N2O6 and a molecular weight of 444.05 g/mol. Its IUPAC name is [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate.

Molecular Properties

Compound Name[3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate
PubChem CID3047595
Molecular FormulaC14H10Cl4N2O6
Molecular Weight444.05 g/mol
Exact Mass441.93
IUPAC Name[3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate
SMILESO=C(OCc1c(COC(=O)C(Cl)Cl)[n+](=O)c2ccccc2n1[O-])C(Cl)Cl
InChIInChI=1S/C14H10Cl4N2O6/c15-11(16)13(21)25-5-9-10(6-26-14(22)12(17)18)20(24)8-4-2-1-3-7(8)19(9)23/h1-4,11-12H,5-6H2
InChIKeyKTNWNVXFTSSDSX-UHFFFAOYSA-N
XLogP2.60
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.05
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate?
The IUPAC name of [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate (CID 3047595) is [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate.
What is the SMILES notation for [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate?
The canonical SMILES for [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate is O=C(OCc1c(COC(=O)C(Cl)Cl)[n+](=O)c2ccccc2n1[O-])C(Cl)Cl.
What is the InChIKey of [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate?
The InChIKey is KTNWNVXFTSSDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4N2O6/c15-11(16)13(21)25-5-9-10(6-26-14(22)12(17)18)20(24)8-4-2-1-3-7(8)19(9)23/h1-4,11-12H,5-6H2.
What are the key properties of [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate?
[3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate has a molecular weight of 444.05 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-dichloroacetyl)oxymethyl]-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl 2,2-dichloroacetate is sourced from PubChem (CID 3047595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).