7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline

C15H20BNO2 — CID 150362367

IUPAC7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline
SMILESCN1CC=Cc2ccc(B3OCC(C)(C)CO3)cc21
InChIInChI=1S/C15H20BNO2/c1-15(2)10-18-16(19-11-15)13-7-6-12-5-4-8-17(3)14(12)9-13/h4-7,9H,8,10-11H2,1-3H3
InChIKeyGVZAMSROWNSILP-UHFFFAOYSA-N
MW257.14 g/mol
LogP1.92
Rot. Bonds1

About 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline

7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline (PubChem CID 150362367) has the molecular formula C15H20BNO2 and a molecular weight of 257.14 g/mol. Its IUPAC name is 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline.

Molecular Properties

Compound Name7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline
PubChem CID150362367
Molecular FormulaC15H20BNO2
Molecular Weight257.14 g/mol
Exact Mass257.16
IUPAC Name7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline
SMILESCN1CC=Cc2ccc(B3OCC(C)(C)CO3)cc21
InChIInChI=1S/C15H20BNO2/c1-15(2)10-18-16(19-11-15)13-7-6-12-5-4-8-17(3)14(12)9-13/h4-7,9H,8,10-11H2,1-3H3
InChIKeyGVZAMSROWNSILP-UHFFFAOYSA-N
XLogP1.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 51.92
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 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline?
The IUPAC name of 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline (CID 150362367) is 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline.
What is the SMILES notation for 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline?
The canonical SMILES for 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline is CN1CC=Cc2ccc(B3OCC(C)(C)CO3)cc21.
What is the InChIKey of 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline?
The InChIKey is GVZAMSROWNSILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2/c1-15(2)10-18-16(19-11-15)13-7-6-12-5-4-8-17(3)14(12)9-13/h4-7,9H,8,10-11H2,1-3H3.
What are the key properties of 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline?
7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline has a molecular weight of 257.14 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-2H-quinoline is sourced from PubChem (CID 150362367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).