methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate

C9H9BO4 — CID 139271327

IUPACmethyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)COB2O
InChIInChI=1S/C9H9BO4/c1-13-9(11)6-2-3-8-7(4-6)5-14-10(8)12/h2-4,12H,5H2,1H3
InChIKeyVVYSGAZZHKLEDZ-UHFFFAOYSA-N
MW191.98 g/mol
LogP-0.31
Rot. Bonds1

About methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate

methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate (PubChem CID 139271327) has the molecular formula C9H9BO4 and a molecular weight of 191.98 g/mol. Its IUPAC name is methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
PubChem CID139271327
Molecular FormulaC9H9BO4
Molecular Weight191.98 g/mol
Exact Mass192.06
IUPAC Namemethyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)COB2O
InChIInChI=1S/C9H9BO4/c1-13-9(11)6-2-3-8-7(4-6)5-14-10(8)12/h2-4,12H,5H2,1H3
InChIKeyVVYSGAZZHKLEDZ-UHFFFAOYSA-N
XLogP-0.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.98
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide
CID 154807559
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
CID 143895324
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131598738

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate?
The IUPAC name of methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate (CID 139271327) is methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate?
The canonical SMILES for methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate is COC(=O)c1ccc2c(c1)COB2O.
What is the InChIKey of methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate?
The InChIKey is VVYSGAZZHKLEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO4/c1-13-9(11)6-2-3-8-7(4-6)5-14-10(8)12/h2-4,12H,5H2,1H3.
What are the key properties of methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate?
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate has a molecular weight of 191.98 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate is sourced from PubChem (CID 139271327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).