1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine

C10H13BO2 — CID 155572832

IUPAC1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine
SMILESCc1cc(C)c2c(c1)CCOB2O
InChIInChI=1S/C10H13BO2/c1-7-5-8(2)10-9(6-7)3-4-13-11(10)12/h5-6,12H,3-4H2,1-2H3
InChIKeyJIMCQHNISDNKPT-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.56
Rot. Bonds

About 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine

1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine (PubChem CID 155572832) has the molecular formula C10H13BO2 and a molecular weight of 176.02 g/mol. Its IUPAC name is 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine.

Molecular Properties

Compound Name1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine
PubChem CID155572832
Molecular FormulaC10H13BO2
Molecular Weight176.02 g/mol
Exact Mass176.10
IUPAC Name1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine
SMILESCc1cc(C)c2c(c1)CCOB2O
InChIInChI=1S/C10H13BO2/c1-7-5-8(2)10-9(6-7)3-4-13-11(10)12/h5-6,12H,3-4H2,1-2H3
InChIKeyJIMCQHNISDNKPT-UHFFFAOYSA-N
XLogP0.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.56
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

1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole
CID 130120936
1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine
CID 170954487
1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine
CID 160565972
5-hydroxy-2,4,6,8,10-pentamethyl-10H-benzo[b][1]benzoborinine
CID 71198770
5,7-dimethyl-2,3-dihydro-1H-inden-1-ol
CID 22463171
ethane;7-fluoro-5-methyl-2,3-dihydro-1-benzofuran
CID 177214189
N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)formamide
CID 144679383
2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
CID 58079907
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
5,7-dimethyl-3H-1-benzofuran-2-one
CID 11819351
4,6-dimethyl-2,3-dihydro-1-benzofuran
CID 23113841
2,3-dihydro-1-benzofuran-5-yl-(2,4,6-trimethylphenyl)methanol
CID 61100080

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine?
The IUPAC name of 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine (CID 155572832) is 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine.
What is the SMILES notation for 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine?
The canonical SMILES for 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine is Cc1cc(C)c2c(c1)CCOB2O.
What is the InChIKey of 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine?
The InChIKey is JIMCQHNISDNKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO2/c1-7-5-8(2)10-9(6-7)3-4-13-11(10)12/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine?
1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine has a molecular weight of 176.02 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine is sourced from PubChem (CID 155572832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).