(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

C14H12BClO3 — CID 162648491

IUPAC(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3cccc(Cl)c3)cc21
InChIInChI=1S/C14H12BClO3/c16-12-3-1-2-9(6-12)14(17)10-4-5-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2
InChIKeyLBGWVOGYSUZRIT-UHFFFAOYSA-N
MW274.51 g/mol
LogP1.64
Rot. Bonds2

About (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (PubChem CID 162648491) has the molecular formula C14H12BClO3 and a molecular weight of 274.51 g/mol. Its IUPAC name is (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
PubChem CID162648491
Molecular FormulaC14H12BClO3
Molecular Weight274.51 g/mol
Exact Mass274.06
IUPAC Name(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3cccc(Cl)c3)cc21
InChIInChI=1S/C14H12BClO3/c16-12-3-1-2-9(6-12)14(17)10-4-5-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2
InChIKeyLBGWVOGYSUZRIT-UHFFFAOYSA-N
XLogP1.64
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.51
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The IUPAC name of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (CID 162648491) is (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.
What is the SMILES notation for (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The canonical SMILES for (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is OB1OCc2ccc(C(O)c3cccc(Cl)c3)cc21.
What is the InChIKey of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The InChIKey is LBGWVOGYSUZRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BClO3/c16-12-3-1-2-9(6-12)14(17)10-4-5-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2.
What are the key properties of (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol has a molecular weight of 274.51 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is sourced from PubChem (CID 162648491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).