2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane

C13H13BO2 — CID 172750992

IUPAC2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCc1cccc2cccc(B3OCCO3)c12
InChIInChI=1S/C13H13BO2/c1-10-4-2-5-11-6-3-7-12(13(10)11)14-15-8-9-16-14/h2-7H,8-9H2,1H3
InChIKeyKJGMMALNPQPXME-UHFFFAOYSA-N
MW212.06 g/mol
LogP1.89
Rot. Bonds1

About 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane

2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane (PubChem CID 172750992) has the molecular formula C13H13BO2 and a molecular weight of 212.06 g/mol. Its IUPAC name is 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
PubChem CID172750992
Molecular FormulaC13H13BO2
Molecular Weight212.06 g/mol
Exact Mass212.10
IUPAC Name2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILESCc1cccc2cccc(B3OCCO3)c12
InChIInChI=1S/C13H13BO2/c1-10-4-2-5-11-6-3-7-12(13(10)11)14-15-8-9-16-14/h2-7H,8-9H2,1H3
InChIKeyKJGMMALNPQPXME-UHFFFAOYSA-N
XLogP1.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.06
LogP ≤ 51.89
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-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane (CID 172750992) is 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane is Cc1cccc2cccc(B3OCCO3)c12.
What is the InChIKey of 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is KJGMMALNPQPXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO2/c1-10-4-2-5-11-6-3-7-12(13(10)11)14-15-8-9-16-14/h2-7H,8-9H2,1H3.
What are the key properties of 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane?
2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 212.06 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 172750992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).