7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one

C16H19BO3 — CID 58354222

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one
SMILESCC1(C)OB(c2ccc3c(c2)CC(=O)C=C3)OC1(C)C
InChIInChI=1S/C16H19BO3/c1-15(2)16(3,4)20-17(19-15)13-7-5-11-6-8-14(18)10-12(11)9-13/h5-9H,10H2,1-4H3
InChIKeyCQIVMGRFMNAUIU-UHFFFAOYSA-N
MW270.14 g/mol
LogP2.12
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one (PubChem CID 58354222) has the molecular formula C16H19BO3 and a molecular weight of 270.14 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one
PubChem CID58354222
Molecular FormulaC16H19BO3
Molecular Weight270.14 g/mol
Exact Mass270.14
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one
SMILESCC1(C)OB(c2ccc3c(c2)CC(=O)C=C3)OC1(C)C
InChIInChI=1S/C16H19BO3/c1-15(2)16(3,4)20-17(19-15)13-7-5-11-6-8-14(18)10-12(11)9-13/h5-9H,10H2,1-4H3
InChIKeyCQIVMGRFMNAUIU-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 52.12
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

4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane
CID 159929264
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 66683727
CID 163431585
CID 163431585
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydrocyclopenta[b]pyridin-6-one
CID 157499306
(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 67554786
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89451326
2,2-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline
CID 156708955
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one (CID 58354222) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one is CC1(C)OB(c2ccc3c(c2)CC(=O)C=C3)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one?
The InChIKey is CQIVMGRFMNAUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO3/c1-15(2)16(3,4)20-17(19-15)13-7-5-11-6-8-14(18)10-12(11)9-13/h5-9H,10H2,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one has a molecular weight of 270.14 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one is sourced from PubChem (CID 58354222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).