methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate

C15H14BrNO4 — CID 165390431

IUPACmethyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(C2COCCO2)c2cc(Br)ccc2n1
InChIInChI=1S/C15H14BrNO4/c1-19-15(18)13-7-11(14-8-20-4-5-21-14)10-6-9(16)2-3-12(10)17-13/h2-3,6-7,14H,4-5,8H2,1H3
InChIKeyTVIKWQQCMDVAGK-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.87
Rot. Bonds2

About methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate

methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate (PubChem CID 165390431) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
PubChem CID165390431
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(C2COCCO2)c2cc(Br)ccc2n1
InChIInChI=1S/C15H14BrNO4/c1-19-15(18)13-7-11(14-8-20-4-5-21-14)10-6-9(16)2-3-12(10)17-13/h2-3,6-7,14H,4-5,8H2,1H3
InChIKeyTVIKWQQCMDVAGK-UHFFFAOYSA-N
XLogP2.87
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate (CID 165390431) is methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate is COC(=O)c1cc(C2COCCO2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate?
The InChIKey is TVIKWQQCMDVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-19-15(18)13-7-11(14-8-20-4-5-21-14)10-6-9(16)2-3-12(10)17-13/h2-3,6-7,14H,4-5,8H2,1H3.
What are the key properties of methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate?
methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate is sourced from PubChem (CID 165390431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).