methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

C13H16BClO4 — CID 53433864

IUPACmethyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1B1OCC(C)(C)CO1
InChIInChI=1S/C13H16BClO4/c1-13(2)7-18-14(19-8-13)11-6-9(15)4-5-10(11)12(16)17-3/h4-6H,7-8H2,1-3H3
InChIKeyKWCHJESNALGBLI-UHFFFAOYSA-N
MW282.53 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate (PubChem CID 53433864) has the molecular formula C13H16BClO4 and a molecular weight of 282.53 g/mol. Its IUPAC name is methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
PubChem CID53433864
Molecular FormulaC13H16BClO4
Molecular Weight282.53 g/mol
Exact Mass282.08
IUPAC Namemethyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1B1OCC(C)(C)CO1
InChIInChI=1S/C13H16BClO4/c1-13(2)7-18-14(19-8-13)11-6-9(15)4-5-10(11)12(16)17-3/h4-6H,7-8H2,1-3H3
InChIKeyKWCHJESNALGBLI-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.53
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 57361678
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907432
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
CID 113481640
dimethyl 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-methyl-1,3-dihydroindene-2,2-dicarboxylate
CID 102184577
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
(5-chloro-2-methoxycarbonylphenoxy)boronic acid
CID 142796908
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The IUPAC name of methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate (CID 53433864) is methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The canonical SMILES for methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate is COC(=O)c1ccc(Cl)cc1B1OCC(C)(C)CO1.
What is the InChIKey of methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The InChIKey is KWCHJESNALGBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClO4/c1-13(2)7-18-14(19-8-13)11-6-9(15)4-5-10(11)12(16)17-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate has a molecular weight of 282.53 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate is sourced from PubChem (CID 53433864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).