5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one

C16H21BO3 — CID 151501634

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
SMILESCC1(C)COB(c2ccc3c(c2)CCC3=O)OC1(C)C
InChIInChI=1S/C16H21BO3/c1-15(2)10-19-17(20-16(15,3)4)12-6-7-13-11(9-12)5-8-14(13)18/h6-7,9H,5,8,10H2,1-4H3
InChIKeyPQNZGUDIQZFRKS-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.36
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one (PubChem CID 151501634) has the molecular formula C16H21BO3 and a molecular weight of 272.15 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
PubChem CID151501634
Molecular FormulaC16H21BO3
Molecular Weight272.15 g/mol
Exact Mass272.16
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
SMILESCC1(C)COB(c2ccc3c(c2)CCC3=O)OC1(C)C
InChIInChI=1S/C16H21BO3/c1-15(2)10-19-17(20-16(15,3)4)12-6-7-13-11(9-12)5-8-14(13)18/h6-7,9H,5,8,10H2,1-4H3
InChIKeyPQNZGUDIQZFRKS-UHFFFAOYSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.36
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

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 149161821
2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 150289104
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 151093134
5-bromo-2,3-dihydroinden-1-one;5-[4-(10-phenylanthracen-9-yl)phenyl]-2,3-dihydroinden-1-one;4,4,5,5-tetramethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,2-dioxaborolane
CID 159508189
(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
3,6-diethyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]carbazole
CID 174759521
CID 163431585
CID 163431585
2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide
CID 175277581
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-naphthalen-2-one
CID 58354222

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one (CID 151501634) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one is CC1(C)COB(c2ccc3c(c2)CCC3=O)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one?
The InChIKey is PQNZGUDIQZFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO3/c1-15(2)10-19-17(20-16(15,3)4)12-6-7-13-11(9-12)5-8-14(13)18/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one has a molecular weight of 272.15 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 151501634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).