7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

C16H18BrNO3 — CID 114826983

IUPAC7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCC1CC(C(Br)c2ccc3c(c2)C(=O)N(C)C(=O)C3)CO1
InChIInChI=1S/C16H18BrNO3/c1-9-5-12(8-21-9)15(17)11-4-3-10-7-14(19)18(2)16(20)13(10)6-11/h3-4,6,9,12,15H,5,7-8H2,1-2H3
InChIKeyGKWDYYAOFNJMJJ-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.70
Rot. Bonds2

About 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 114826983) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID114826983
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCC1CC(C(Br)c2ccc3c(c2)C(=O)N(C)C(=O)C3)CO1
InChIInChI=1S/C16H18BrNO3/c1-9-5-12(8-21-9)15(17)11-4-3-10-7-14(19)18(2)16(20)13(10)6-11/h3-4,6,9,12,15H,5,7-8H2,1-2H3
InChIKeyGKWDYYAOFNJMJJ-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 114826983) is 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is CC1CC(C(Br)c2ccc3c(c2)C(=O)N(C)C(=O)C3)CO1.
What is the InChIKey of 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is GKWDYYAOFNJMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-9-5-12(8-21-9)15(17)11-4-3-10-7-14(19)18(2)16(20)13(10)6-11/h3-4,6,9,12,15H,5,7-8H2,1-2H3.
What are the key properties of 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 352.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 114826983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).