[2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium

C10H22BClNO6+ — CID 175155453

IUPAC[2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.O=C(OCCl)C(=O)OB(O)O
InChIInChI=1S/C7H18N.C3H4BClO6/c1-5-8(4,6-2)7-3;5-1-10-2(6)3(7)11-4(8)9/h5-7H2,1-4H3;8-9H,1H2/q+1;
InChIKeyOXXMCAGZKOKNRB-UHFFFAOYSA-N
MW298.55 g/mol
LogP-0.27
Rot. Bonds5

About [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium

[2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium (PubChem CID 175155453) has the molecular formula C10H22BClNO6+ and a molecular weight of 298.55 g/mol. Its IUPAC name is [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium.

Molecular Properties

Compound Name[2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium
PubChem CID175155453
Molecular FormulaC10H22BClNO6+
Molecular Weight298.55 g/mol
Exact Mass298.12
IUPAC Name[2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.O=C(OCCl)C(=O)OB(O)O
InChIInChI=1S/C7H18N.C3H4BClO6/c1-5-8(4,6-2)7-3;5-1-10-2(6)3(7)11-4(8)9/h5-7H2,1-4H3;8-9H,1H2/q+1;
InChIKeyOXXMCAGZKOKNRB-UHFFFAOYSA-N
XLogP-0.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.55
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diacetyloxysilyl acetate;triethyl(methyl)azanium
CID 173168516
methanesulfonic acid;triethyl(methyl)azanium
CID 87743130
(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
chloromethyl 2-methylpent-2-enoate
CID 174869785
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
CID 175220042
chloromethyl 3-chloropentanoate
CID 525204
diethyl-(methoxymethyl)-methylazanium;propanoate
CID 140577543
chloromethyl butanoate
CID 2725008
chloromethyl acetate;indigane
CID 174459723
bis(chloromethyl) but-2-enedioate
CID 57287087
chloromethyl propyl carbonate
CID 22595330

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium?
The IUPAC name of [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium (CID 175155453) is [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium.
What is the SMILES notation for [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium?
The canonical SMILES for [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium is CC[N+](C)(CC)CC.O=C(OCCl)C(=O)OB(O)O.
What is the InChIKey of [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium?
The InChIKey is OXXMCAGZKOKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N.C3H4BClO6/c1-5-8(4,6-2)7-3;5-1-10-2(6)3(7)11-4(8)9/h5-7H2,1-4H3;8-9H,1H2/q+1;.
What are the key properties of [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium?
[2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium has a molecular weight of 298.55 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethoxy)-2-oxoacetyl]oxyboronic acid;triethyl(methyl)azanium is sourced from PubChem (CID 175155453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).