2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine

C13H20BNO2 — CID 156736954

IUPAC2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
SMILESCC1=NC=C(B2OC(C)(C)C(C)(C)O2)C=CC1
InChIInChI=1S/C13H20BNO2/c1-10-7-6-8-11(9-15-10)14-16-12(2,3)13(4,5)17-14/h6,8-9H,7H2,1-5H3
InChIKeyUWXGSWDYBXWWIN-UHFFFAOYSA-N
MW233.12 g/mol
LogP2.92
Rot. Bonds1

About 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine (PubChem CID 156736954) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine.

Molecular Properties

Compound Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
PubChem CID156736954
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
SMILESCC1=NC=C(B2OC(C)(C)C(C)(C)O2)C=CC1
InChIInChI=1S/C13H20BNO2/c1-10-7-6-8-11(9-15-10)14-16-12(2,3)13(4,5)17-14/h6,8-9H,7H2,1-5H3
InChIKeyUWXGSWDYBXWWIN-UHFFFAOYSA-N
XLogP2.92
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine
CID 123903940
N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine
CID 135556156
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
2-[(E)-(6-methylcyclohexa-2,4-dien-1-ylidene)-[2-[1-(4-phenylphenyl)ethenyl]phenyl]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
CID 142353657
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[5,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102497694
2-(1,2-dihydrophosphinin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90048473
5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 152792101
2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyridine
CID 123870182
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
CID 150464617
1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91001245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
The IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine (CID 156736954) is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine.
What is the SMILES notation for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
The canonical SMILES for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine is CC1=NC=C(B2OC(C)(C)C(C)(C)O2)C=CC1.
What is the InChIKey of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
The InChIKey is UWXGSWDYBXWWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-10-7-6-8-11(9-15-10)14-16-12(2,3)13(4,5)17-14/h6,8-9H,7H2,1-5H3.
What are the key properties of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine?
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine has a molecular weight of 233.12 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine is sourced from PubChem (CID 156736954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).