2-(2-methylphenyl)-1,3,2-dioxaborinane

C10H13BO2 — CID 23005365

IUPAC2-(2-methylphenyl)-1,3,2-dioxaborinane
SMILESCc1ccccc1B1OCCCO1
InChIInChI=1S/C10H13BO2/c1-9-5-2-3-6-10(9)11-12-7-4-8-13-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUIDYFYHQHHMEKA-UHFFFAOYSA-N
MW176.02 g/mol
LogP1.13
Rot. Bonds1

About 2-(2-methylphenyl)-1,3,2-dioxaborinane

2-(2-methylphenyl)-1,3,2-dioxaborinane (PubChem CID 23005365) has the molecular formula C10H13BO2 and a molecular weight of 176.02 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3,2-dioxaborinane
PubChem CID23005365
Molecular FormulaC10H13BO2
Molecular Weight176.02 g/mol
Exact Mass176.10
IUPAC Name2-(2-methylphenyl)-1,3,2-dioxaborinane
SMILESCc1ccccc1B1OCCCO1
InChIInChI=1S/C10H13BO2/c1-9-5-2-3-6-10(9)11-12-7-4-8-13-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUIDYFYHQHHMEKA-UHFFFAOYSA-N
XLogP1.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-methylphenyl)-1,3,2-dioxaborinane?
The IUPAC name of 2-(2-methylphenyl)-1,3,2-dioxaborinane (CID 23005365) is 2-(2-methylphenyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(2-methylphenyl)-1,3,2-dioxaborinane?
The canonical SMILES for 2-(2-methylphenyl)-1,3,2-dioxaborinane is Cc1ccccc1B1OCCCO1.
What is the InChIKey of 2-(2-methylphenyl)-1,3,2-dioxaborinane?
The InChIKey is UIDYFYHQHHMEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO2/c1-9-5-2-3-6-10(9)11-12-7-4-8-13-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 2-(2-methylphenyl)-1,3,2-dioxaborinane?
2-(2-methylphenyl)-1,3,2-dioxaborinane has a molecular weight of 176.02 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 23005365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).