7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one

C15H16BrNO2 — CID 10087457

IUPAC7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one
SMILESC=C(Br)COc1ccc2cc(C)n(CC)c(=O)c2c1
InChIInChI=1S/C15H16BrNO2/c1-4-17-11(3)7-12-5-6-13(19-9-10(2)16)8-14(12)15(17)18/h5-8H,2,4,9H2,1,3H3
InChIKeyNPQAGTUJVJWMDG-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.62
Rot. Bonds4

About 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one

7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one (PubChem CID 10087457) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one
PubChem CID10087457
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one
SMILESC=C(Br)COc1ccc2cc(C)n(CC)c(=O)c2c1
InChIInChI=1S/C15H16BrNO2/c1-4-17-11(3)7-12-5-6-13(19-9-10(2)16)8-14(12)15(17)18/h5-8H,2,4,9H2,1,3H3
InChIKeyNPQAGTUJVJWMDG-UHFFFAOYSA-N
XLogP3.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one?
The IUPAC name of 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one (CID 10087457) is 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one.
What is the SMILES notation for 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one?
The canonical SMILES for 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one is C=C(Br)COc1ccc2cc(C)n(CC)c(=O)c2c1.
What is the InChIKey of 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one?
The InChIKey is NPQAGTUJVJWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-4-17-11(3)7-12-5-6-13(19-9-10(2)16)8-14(12)15(17)18/h5-8H,2,4,9H2,1,3H3.
What are the key properties of 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one?
7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one has a molecular weight of 322.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoprop-2-enoxy)-2-ethyl-3-methylisoquinolin-1-one is sourced from PubChem (CID 10087457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).