7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one

C25H23Br2NO4 — CID 160694027

IUPAC7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one
SMILESCC1=CC(=O)Cc2cc(Br)ccc21.Cc1cc(=O)n(CC2OCCO2)c2cc(Br)ccc12
InChIInChI=1S/C14H14BrNO3.C11H9BrO/c1-9-6-13(17)16(8-14-18-4-5-19-14)12-7-10(15)2-3-11(9)12;1-7-4-10(13)6-8-5-9(12)2-3-11(7)8/h2-3,6-7,14H,4-5,8H2,1H3;2-5H,6H2,1H3
InChIKeyRPTUDZRSKJLYPH-UHFFFAOYSA-N
MW561.27 g/mol
LogP5.42
Rot. Bonds2

About 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one

7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one (PubChem CID 160694027) has the molecular formula C25H23Br2NO4 and a molecular weight of 561.27 g/mol. Its IUPAC name is 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one.

Molecular Properties

Compound Name7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one
PubChem CID160694027
Molecular FormulaC25H23Br2NO4
Molecular Weight561.27 g/mol
Exact Mass559.00
IUPAC Name7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one
SMILESCC1=CC(=O)Cc2cc(Br)ccc21.Cc1cc(=O)n(CC2OCCO2)c2cc(Br)ccc12
InChIInChI=1S/C14H14BrNO3.C11H9BrO/c1-9-6-13(17)16(8-14-18-4-5-19-14)12-7-10(15)2-3-11(9)12;1-7-4-10(13)6-8-5-9(12)2-3-11(7)8/h2-3,6-7,14H,4-5,8H2,1H3;2-5H,6H2,1H3
InChIKeyRPTUDZRSKJLYPH-UHFFFAOYSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.27
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one?
The IUPAC name of 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one (CID 160694027) is 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one.
What is the SMILES notation for 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one?
The canonical SMILES for 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one is CC1=CC(=O)Cc2cc(Br)ccc21.Cc1cc(=O)n(CC2OCCO2)c2cc(Br)ccc12.
What is the InChIKey of 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one?
The InChIKey is RPTUDZRSKJLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3.C11H9BrO/c1-9-6-13(17)16(8-14-18-4-5-19-14)12-7-10(15)2-3-11(9)12;1-7-4-10(13)6-8-5-9(12)2-3-11(7)8/h2-3,6-7,14H,4-5,8H2,1H3;2-5H,6H2,1H3.
What are the key properties of 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one?
7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one has a molecular weight of 561.27 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(1,3-dioxolan-2-ylmethyl)-4-methylquinolin-2-one;7-bromo-4-methyl-1H-naphthalen-2-one is sourced from PubChem (CID 160694027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).