ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate

C11H11BO6 — CID 142597370

IUPACethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate
SMILESCCOC(=O)C1Oc2ccc3c(c2O1)B(O)OC3
InChIInChI=1S/C11H11BO6/c1-2-15-10(13)11-17-7-4-3-6-5-16-12(14)8(6)9(7)18-11/h3-4,11,14H,2,5H2,1H3
InChIKeyMRCRFROIAPFNLQ-UHFFFAOYSA-N
MW250.01 g/mol
LogP-0.44
Rot. Bonds2

About ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate

ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate (PubChem CID 142597370) has the molecular formula C11H11BO6 and a molecular weight of 250.01 g/mol. Its IUPAC name is ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate
PubChem CID142597370
Molecular FormulaC11H11BO6
Molecular Weight250.01 g/mol
Exact Mass250.06
IUPAC Nameethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate
SMILESCCOC(=O)C1Oc2ccc3c(c2O1)B(O)OC3
InChIInChI=1S/C11H11BO6/c1-2-15-10(13)11-17-7-4-3-6-5-16-12(14)8(6)9(7)18-11/h3-4,11,14H,2,5H2,1H3
InChIKeyMRCRFROIAPFNLQ-UHFFFAOYSA-N
XLogP-0.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.01
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 147035571
ethyl 3-(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl)propanoate
CID 131481874
1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one
CID 90461572
1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate
CID 54538154
2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400184
7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid
CID 123431450
1-hydroxy-3H-benzo[g][2,1]benzoxaborole
CID 11846118
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400243

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate?
The IUPAC name of ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate (CID 142597370) is ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate is CCOC(=O)C1Oc2ccc3c(c2O1)B(O)OC3.
What is the InChIKey of ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate?
The InChIKey is MRCRFROIAPFNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO6/c1-2-15-10(13)11-17-7-4-3-6-5-16-12(14)8(6)9(7)18-11/h3-4,11,14H,2,5H2,1H3.
What are the key properties of ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate?
ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate has a molecular weight of 250.01 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate is sourced from PubChem (CID 142597370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).