methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate

C17H20BNO5 — CID 75486824

IUPACmethyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C17H20BNO5/c1-16(2)17(3,4)24-18(23-16)11-8-6-7-10-13(20)9-12(15(21)22-5)19-14(10)11/h6-9H,1-5H3,(H,19,20)
InChIKeyMKWQLXZJJLODGS-UHFFFAOYSA-N
MW329.16 g/mol
LogP1.61
Rot. Bonds2

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

methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate (PubChem CID 75486824) has the molecular formula C17H20BNO5 and a molecular weight of 329.16 g/mol. Its IUPAC name is methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
PubChem CID75486824
Molecular FormulaC17H20BNO5
Molecular Weight329.16 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C17H20BNO5/c1-16(2)17(3,4)24-18(23-16)11-8-6-7-10-13(20)9-12(15(21)22-5)19-14(10)11/h6-9H,1-5H3,(H,19,20)
InChIKeyMKWQLXZJJLODGS-UHFFFAOYSA-N
XLogP1.61
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate (CID 75486824) is methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1.
What is the InChIKey of methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
The InChIKey is MKWQLXZJJLODGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO5/c1-16(2)17(3,4)24-18(23-16)11-8-6-7-10-13(20)9-12(15(21)22-5)19-14(10)11/h6-9H,1-5H3,(H,19,20).
What are the key properties of methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate has a molecular weight of 329.16 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate is sourced from PubChem (CID 75486824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).