1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole

C17H19BO — CID 59008768

IUPAC1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
SMILESCCc1cccc(CC)c1B1OCc2ccccc21
InChIInChI=1S/C17H19BO/c1-3-13-9-7-10-14(4-2)17(13)18-16-11-6-5-8-15(16)12-19-18/h5-11H,3-4,12H2,1-2H3
InChIKeyHLCRYUIYEVUKKF-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.45
Rot. Bonds3

About 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole

1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole (PubChem CID 59008768) has the molecular formula C17H19BO and a molecular weight of 250.15 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
PubChem CID59008768
Molecular FormulaC17H19BO
Molecular Weight250.15 g/mol
Exact Mass250.15
IUPAC Name1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
SMILESCCc1cccc(CC)c1B1OCc2ccccc21
InChIInChI=1S/C17H19BO/c1-3-13-9-7-10-14(4-2)17(13)18-16-11-6-5-8-15(16)12-19-18/h5-11H,3-4,12H2,1-2H3
InChIKeyHLCRYUIYEVUKKF-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
CID 59855523
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
CID 24966978
1,2-diethylbenzene;hydrobromide
CID 174973685
4-ethylspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 169181422
1,2-diethylbenzene;propa-1,2-diene
CID 174831347
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole
CID 160535490

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole?
The IUPAC name of 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole (CID 59008768) is 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole is CCc1cccc(CC)c1B1OCc2ccccc21.
What is the InChIKey of 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole?
The InChIKey is HLCRYUIYEVUKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO/c1-3-13-9-7-10-14(4-2)17(13)18-16-11-6-5-8-15(16)12-19-18/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole?
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole has a molecular weight of 250.15 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 59008768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).