2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C17H22BNO2 — CID 146014097

IUPAC2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(C)nc2c1
InChIInChI=1S/C17H22BNO2/c1-11-7-8-13-14(10-12(2)19-15(13)9-11)18-20-16(3,4)17(5,6)21-18/h7-10H,1-6H3
InChIKeySCGMTUPKIHHSCF-UHFFFAOYSA-N
MW283.18 g/mol
LogP3.15
Rot. Bonds1

About 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 146014097) has the molecular formula C17H22BNO2 and a molecular weight of 283.18 g/mol. Its IUPAC name is 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID146014097
Molecular FormulaC17H22BNO2
Molecular Weight283.18 g/mol
Exact Mass283.17
IUPAC Name2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(C)nc2c1
InChIInChI=1S/C17H22BNO2/c1-11-7-8-13-14(10-12(2)19-15(13)9-11)18-20-16(3,4)17(5,6)21-18/h7-10H,1-6H3
InChIKeySCGMTUPKIHHSCF-UHFFFAOYSA-N
XLogP3.15
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.15
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

2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 170985199
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 160674054
4-(chloromethyl)-2,7-dimethylquinoline
CID 23001553
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
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
methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid
CID 156660993
5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 167729666
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 146014097) is 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(C)nc2c1.
What is the InChIKey of 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is SCGMTUPKIHHSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO2/c1-11-7-8-13-14(10-12(2)19-15(13)9-11)18-20-16(3,4)17(5,6)21-18/h7-10H,1-6H3.
What are the key properties of 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 283.18 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 146014097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).