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

C18H26BrNO — CID 65006276

IUPAC2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCC(CBr)(CCC)CN1CCc2ccccc2C1=O
InChIInChI=1S/C18H26BrNO/c1-3-10-18(13-19,11-4-2)14-20-12-9-15-7-5-6-8-16(15)17(20)21/h5-8H,3-4,9-14H2,1-2H3
InChIKeyTYKSOKKJYOBSKM-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.67
Rot. Bonds7

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

2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 65006276) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one
PubChem CID65006276
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCC(CBr)(CCC)CN1CCc2ccccc2C1=O
InChIInChI=1S/C18H26BrNO/c1-3-10-18(13-19,11-4-2)14-20-12-9-15-7-5-6-8-16(15)17(20)21/h5-8H,3-4,9-14H2,1-2H3
InChIKeyTYKSOKKJYOBSKM-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.67
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)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one (CID 65006276) is 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one is CCCC(CBr)(CCC)CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is TYKSOKKJYOBSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-3-10-18(13-19,11-4-2)14-20-12-9-15-7-5-6-8-16(15)17(20)21/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 352.32 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 65006276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).