5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane

C15H20BrNO3 — CID 143954084

IUPAC5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCCO1.CN1CCc2c(Br)cccc2C1=O
InChIInChI=1S/C10H10BrNO.C5H10O2/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11;1-5(2)6-3-4-7-5/h2-4H,5-6H2,1H3;3-4H2,1-2H3
InChIKeyMSIPQCLZBMDAHV-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.85
Rot. Bonds

About 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane

5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane (PubChem CID 143954084) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane
PubChem CID143954084
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCCO1.CN1CCc2c(Br)cccc2C1=O
InChIInChI=1S/C10H10BrNO.C5H10O2/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11;1-5(2)6-3-4-7-5/h2-4H,5-6H2,1H3;3-4H2,1-2H3
InChIKeyMSIPQCLZBMDAHV-UHFFFAOYSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane (CID 143954084) is 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane is CC1(C)OCCO1.CN1CCc2c(Br)cccc2C1=O.
What is the InChIKey of 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
The InChIKey is MSIPQCLZBMDAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO.C5H10O2/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11;1-5(2)6-3-4-7-5/h2-4H,5-6H2,1H3;3-4H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane has a molecular weight of 342.23 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 143954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).