7-tert-butyl-6-methoxy-2H-isoquinolin-1-one

C14H17NO2 — CID 82276331

IUPAC7-tert-butyl-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1cc2cc[nH]c(=O)c2cc1C(C)(C)C
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-8-10-9(7-12(11)17-4)5-6-15-13(10)16/h5-8H,1-4H3,(H,15,16)
InChIKeyVPIPJRZYKZELHI-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.83
Rot. Bonds1

About 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one

7-tert-butyl-6-methoxy-2H-isoquinolin-1-one (PubChem CID 82276331) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-tert-butyl-6-methoxy-2H-isoquinolin-1-one
PubChem CID82276331
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name7-tert-butyl-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1cc2cc[nH]c(=O)c2cc1C(C)(C)C
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-8-10-9(7-12(11)17-4)5-6-15-13(10)16/h5-8H,1-4H3,(H,15,16)
InChIKeyVPIPJRZYKZELHI-UHFFFAOYSA-N
XLogP2.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methane;6-methoxy-2H-isoquinolin-1-one
CID 143675508
7-[(E)-5-hydroxypent-1-enyl]-6-methoxy-2H-isoquinolin-1-one
CID 89390964
7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one
CID 135277421
6,7-dimethoxy-2H-isoquinoline-1-thione
CID 106535905
7-fluoro-5-methoxy-2H-isoquinolin-1-one
CID 71742702
6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one
CID 24971761
3-methoxy-1H-pyridin-2-one;hydrate
CID 90189833
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890
ethane;6-methyl-2H-isoquinolin-1-one
CID 142940504
6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
CID 154365196
5-bromo-6-methoxy-2H-isoquinolin-1-one
CID 82572165
7-(5-methyl-1H-pyrazol-3-yl)-2H-isoquinolin-1-one
CID 122556149

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one (CID 82276331) is 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one is COc1cc2cc[nH]c(=O)c2cc1C(C)(C)C.
What is the InChIKey of 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is VPIPJRZYKZELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)11-8-10-9(7-12(11)17-4)5-6-15-13(10)16/h5-8H,1-4H3,(H,15,16).
What are the key properties of 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one?
7-tert-butyl-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 82276331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).