1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C12H12BrNO — CID 122430086

IUPAC1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H12BrNO/c1-2-12(15)14-6-5-9-7-11(13)4-3-10(9)8-14/h2-4,7H,1,5-6,8H2
InChIKeyNJLPSDCTZDORAE-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.52
Rot. Bonds1

About 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 122430086) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID122430086
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H12BrNO/c1-2-12(15)14-6-5-9-7-11(13)4-3-10(9)8-14/h2-4,7H,1,5-6,8H2
InChIKeyNJLPSDCTZDORAE-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 122430086) is 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is C=CC(=O)N1CCc2cc(Br)ccc2C1.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is NJLPSDCTZDORAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-2-12(15)14-6-5-9-7-11(13)4-3-10(9)8-14/h2-4,7H,1,5-6,8H2.
What are the key properties of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 266.14 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 122430086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).