6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one

C13H14ClNO — CID 143675071

IUPAC6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)CN1CCc2cc(Cl)ccc2C1=O
InChIInChI=1S/C13H14ClNO/c1-9(2)8-15-6-5-10-7-11(14)3-4-12(10)13(15)16/h3-4,7H,1,5-6,8H2,2H3
InChIKeyGWMCJCNZBWTECV-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.91
Rot. Bonds2

About 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one

6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 143675071) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
PubChem CID143675071
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)CN1CCc2cc(Cl)ccc2C1=O
InChIInChI=1S/C13H14ClNO/c1-9(2)8-15-6-5-10-7-11(14)3-4-12(10)13(15)16/h3-4,7H,1,5-6,8H2,2H3
InChIKeyGWMCJCNZBWTECV-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylprop-2-enyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 130542809
6-hydroxy-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one
CID 115025100
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 67468989
2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
CID 82055319
1-(2-methylprop-2-enyl)-2,3-dihydroindole
CID 15723561
N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide
CID 171107792
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 162758049
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 159556291
2-(2-aminoethyl)-6-fluoro-3,4-dihydroisoquinolin-1-one
CID 82279729

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one (CID 143675071) is 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one is C=C(C)CN1CCc2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GWMCJCNZBWTECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9(2)8-15-6-5-10-7-11(14)3-4-12(10)13(15)16/h3-4,7H,1,5-6,8H2,2H3.
What are the key properties of 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one?
6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 235.71 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143675071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).