5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one

C13H17NO2 — CID 129046225

IUPAC5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)Oc1cccc2c1CCNC2=O
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-11-6-4-5-10-9(11)7-8-14-12(10)15/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyVBXXDLKMIZDBPQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one

5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 129046225) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID129046225
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)Oc1cccc2c1CCNC2=O
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-11-6-4-5-10-9(11)7-8-14-12(10)15/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyVBXXDLKMIZDBPQ-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one (CID 129046225) is 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(C)Oc1cccc2c1CCNC2=O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VBXXDLKMIZDBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)16-11-6-4-5-10-9(11)7-8-14-12(10)15/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one?
5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 129046225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).