6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one

C14H14BrNO3 — CID 166440171

IUPAC6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one
SMILESCn1c(=O)c(C2COCCO2)cc2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO3/c1-16-12-3-2-10(15)6-9(12)7-11(14(16)17)13-8-18-4-5-19-13/h2-3,6-7,13H,4-5,8H2,1H3
InChIKeyBNHWGKMJZDTUMA-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.39
Rot. Bonds1

About 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one

6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one (PubChem CID 166440171) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one
PubChem CID166440171
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one
SMILESCn1c(=O)c(C2COCCO2)cc2cc(Br)ccc21
InChIInChI=1S/C14H14BrNO3/c1-16-12-3-2-10(15)6-9(12)7-11(14(16)17)13-8-18-4-5-19-13/h2-3,6-7,13H,4-5,8H2,1H3
InChIKeyBNHWGKMJZDTUMA-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one?
The IUPAC name of 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one (CID 166440171) is 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one?
The canonical SMILES for 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one is Cn1c(=O)c(C2COCCO2)cc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one?
The InChIKey is BNHWGKMJZDTUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-16-12-3-2-10(15)6-9(12)7-11(14(16)17)13-8-18-4-5-19-13/h2-3,6-7,13H,4-5,8H2,1H3.
What are the key properties of 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one?
6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one has a molecular weight of 324.17 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1,4-dioxan-2-yl)-1-methylquinolin-2-one is sourced from PubChem (CID 166440171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).