2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H18BBrO2 — CID 130141589

IUPAC2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccccc3cc2Br)OC1(C)C
InChIInChI=1S/C16H18BBrO2/c1-15(2)16(3,4)20-17(19-15)13-9-11-7-5-6-8-12(11)10-14(13)18/h5-10H,1-4H3
InChIKeyQUDVIFVJPCPVSY-UHFFFAOYSA-N
MW333.03 g/mol
LogP3.90
Rot. Bonds1

About 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 130141589) has the molecular formula C16H18BBrO2 and a molecular weight of 333.03 g/mol. Its IUPAC name is 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID130141589
Molecular FormulaC16H18BBrO2
Molecular Weight333.03 g/mol
Exact Mass332.06
IUPAC Name2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccccc3cc2Br)OC1(C)C
InChIInChI=1S/C16H18BBrO2/c1-15(2)16(3,4)20-17(19-15)13-9-11-7-5-6-8-12(11)10-14(13)18/h5-10H,1-4H3
InChIKeyQUDVIFVJPCPVSY-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.03
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 162125390
2-bromo-3-diphenylphosphorylnaphthalene;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163934441
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
2-[2-bromo-5-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 119024395
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-bromo-4-methylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169132131

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 130141589) is 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3ccccc3cc2Br)OC1(C)C.
What is the InChIKey of 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QUDVIFVJPCPVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BBrO2/c1-15(2)16(3,4)20-17(19-15)13-9-11-7-5-6-8-12(11)10-14(13)18/h5-10H,1-4H3.
What are the key properties of 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 333.03 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 130141589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).