4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C16H19BClNO2 — CID 102529709

IUPAC4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1cc(Cl)c2cccc(B3OC(C)(C)C(C)(C)O3)c2n1
InChIInChI=1S/C16H19BClNO2/c1-10-9-13(18)11-7-6-8-12(14(11)19-10)17-20-15(2,3)16(4,5)21-17/h6-9H,1-5H3
InChIKeyNTKOHENTMUUBHC-UHFFFAOYSA-N
MW303.60 g/mol
LogP3.50
Rot. Bonds1

About 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 102529709) has the molecular formula C16H19BClNO2 and a molecular weight of 303.60 g/mol. Its IUPAC name is 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID102529709
Molecular FormulaC16H19BClNO2
Molecular Weight303.60 g/mol
Exact Mass303.12
IUPAC Name4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1cc(Cl)c2cccc(B3OC(C)(C)C(C)(C)O3)c2n1
InChIInChI=1S/C16H19BClNO2/c1-10-9-13(18)11-7-6-8-12(14(11)19-10)17-20-15(2,3)16(4,5)21-17/h6-9H,1-5H3
InChIKeyNTKOHENTMUUBHC-UHFFFAOYSA-N
XLogP3.50
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 102529709) is 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cc1cc(Cl)c2cccc(B3OC(C)(C)C(C)(C)O3)c2n1.
What is the InChIKey of 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is NTKOHENTMUUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BClNO2/c1-10-9-13(18)11-7-6-8-12(14(11)19-10)17-20-15(2,3)16(4,5)21-17/h6-9H,1-5H3.
What are the key properties of 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 303.60 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 102529709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).