1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone

C17H19BO3 — CID 18320975

IUPAC1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone
SMILESCC(=O)c1cccc2c(B3OCC(C)(C)CO3)cccc12
InChIInChI=1S/C17H19BO3/c1-12(19)13-6-4-8-15-14(13)7-5-9-16(15)18-20-10-17(2,3)11-21-18/h4-9H,10-11H2,1-3H3
InChIKeyNNMCLLQTHSOXMU-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.81
Rot. Bonds2

About 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone

1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone (PubChem CID 18320975) has the molecular formula C17H19BO3 and a molecular weight of 282.15 g/mol. Its IUPAC name is 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone
PubChem CID18320975
Molecular FormulaC17H19BO3
Molecular Weight282.15 g/mol
Exact Mass282.14
IUPAC Name1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone
SMILESCC(=O)c1cccc2c(B3OCC(C)(C)CO3)cccc12
InChIInChI=1S/C17H19BO3/c1-12(19)13-6-4-8-15-14(13)7-5-9-16(15)18-20-10-17(2,3)11-21-18/h4-9H,10-11H2,1-3H3
InChIKeyNNMCLLQTHSOXMU-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone?
The IUPAC name of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone (CID 18320975) is 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone?
The canonical SMILES for 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone is CC(=O)c1cccc2c(B3OCC(C)(C)CO3)cccc12.
What is the InChIKey of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone?
The InChIKey is NNMCLLQTHSOXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO3/c1-12(19)13-6-4-8-15-14(13)7-5-9-16(15)18-20-10-17(2,3)11-21-18/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone?
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone has a molecular weight of 282.15 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone is sourced from PubChem (CID 18320975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).