3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane

C15H24BInO2 — CID 177418930

IUPAC3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
SMILESCC(C)(C)[In](OB1OCc2ccccc21)C(C)(C)C
InChIInChI=1S/C7H6BO2.2C4H9.In/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-4(2)3;/h1-4H,5H2;2*1-3H3;/q-1;;;+1
InChIKeyQOAOTGUCYXHAFU-UHFFFAOYSA-N
MW361.99 g/mol
LogP3.52
Rot. Bonds2

About 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane

3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane (PubChem CID 177418930) has the molecular formula C15H24BInO2 and a molecular weight of 361.99 g/mol. Its IUPAC name is 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane.

Molecular Properties

Compound Name3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
PubChem CID177418930
Molecular FormulaC15H24BInO2
Molecular Weight361.99 g/mol
Exact Mass362.09
IUPAC Name3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
SMILESCC(C)(C)[In](OB1OCc2ccccc21)C(C)(C)C
InChIInChI=1S/C7H6BO2.2C4H9.In/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-4(2)3;/h1-4H,5H2;2*1-3H3;/q-1;;;+1
InChIKeyQOAOTGUCYXHAFU-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.99
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
CID 89495645
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
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
CID 123892176
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762
2-(2-methoxyphenyl)-1,3,2-dioxaborolane
CID 11344322
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206

Frequently Asked Questions

What is the IUPAC name of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane?
The IUPAC name of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane (CID 177418930) is 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane.
What is the SMILES notation for 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane?
The canonical SMILES for 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane is CC(C)(C)[In](OB1OCc2ccccc21)C(C)(C)C.
What is the InChIKey of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane?
The InChIKey is QOAOTGUCYXHAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BO2.2C4H9.In/c9-8-7-4-2-1-3-6(7)5-10-8;2*1-4(2)3;/h1-4H,5H2;2*1-3H3;/q-1;;;+1.
What are the key properties of 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane?
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane has a molecular weight of 361.99 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane is sourced from PubChem (CID 177418930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).