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

C8H9BO2 — CID 11845749

IUPAC1-hydroxy-5-methyl-3H-2,1-benzoxaborole
SMILESCc1ccc2c(c1)COB2O
InChIInChI=1S/C8H9BO2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4,10H,5H2,1H3
InChIKeyDPQXHKISEXZJPD-UHFFFAOYSA-N
MW147.97 g/mol
LogP0.21
Rot. Bonds

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

1-hydroxy-5-methyl-3H-2,1-benzoxaborole (PubChem CID 11845749) has the molecular formula C8H9BO2 and a molecular weight of 147.97 g/mol. Its IUPAC name is 1-hydroxy-5-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-methyl-3H-2,1-benzoxaborole
PubChem CID11845749
Molecular FormulaC8H9BO2
Molecular Weight147.97 g/mol
Exact Mass148.07
IUPAC Name1-hydroxy-5-methyl-3H-2,1-benzoxaborole
SMILESCc1ccc2c(c1)COB2O
InChIInChI=1S/C8H9BO2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4,10H,5H2,1H3
InChIKeyDPQXHKISEXZJPD-UHFFFAOYSA-N
XLogP0.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.97
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tavaborole
CID 11499245
3-Methylbenzyl alcohol
CID 11476
1-Hydroxy-2,1-benzoxaborole
CID 403788
3-Phenylbenzo[C][1,2]oxaborol-1(3H)-OL
CID 23642211
Methyl 3-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-7-yl)propanoate
CID 53317954
5-fluoro-3-methylbenzo[c][1,2]oxaborol-1(3H)-ol
CID 11845748
1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-5-carbonitrile
CID 11845750
5,6-Difluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845752
4-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845753
6-Fluorobenzo[c][1,2]oxaborol-1(3H)-ol
CID 11846119
3,3-Dimethyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 44228974
5-(Trifluoromethyl)benzo[c][1,2]oxaborol-1(3h)-ol
CID 11846116

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-methyl-3H-2,1-benzoxaborole (CID 11845749) is 1-hydroxy-5-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-methyl-3H-2,1-benzoxaborole is Cc1ccc2c(c1)COB2O.
What is the InChIKey of 1-hydroxy-5-methyl-3H-2,1-benzoxaborole?
The InChIKey is DPQXHKISEXZJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4,10H,5H2,1H3.
What are the key properties of 1-hydroxy-5-methyl-3H-2,1-benzoxaborole?
1-hydroxy-5-methyl-3H-2,1-benzoxaborole has a molecular weight of 147.97 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 11845749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).