2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one

C15H20BrNO — CID 65011152

IUPAC2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCC(CBr)CN1CCc2ccccc2C1=O
InChIInChI=1S/C15H20BrNO/c1-2-5-12(10-16)11-17-9-8-13-6-3-4-7-14(13)15(17)18/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyGFRZRZYOWRWIJF-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.50
Rot. Bonds5

About 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one

2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 65011152) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one
PubChem CID65011152
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCC(CBr)CN1CCc2ccccc2C1=O
InChIInChI=1S/C15H20BrNO/c1-2-5-12(10-16)11-17-9-8-13-6-3-4-7-14(13)15(17)18/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyGFRZRZYOWRWIJF-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one (CID 65011152) is 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one is CCCC(CBr)CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GFRZRZYOWRWIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-2-5-12(10-16)11-17-9-8-13-6-3-4-7-14(13)15(17)18/h3-4,6-7,12H,2,5,8-11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 310.23 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 65011152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).