2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one

C14H17NO2 — CID 14738347

IUPAC2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccccc2C1=O
InChIInChI=1S/C14H17NO2/c1-14(2,3)13(17)15-9-8-10-6-4-5-7-11(10)12(15)16/h4-7H,8-9H2,1-3H3
InChIKeyGYENKBQWSMWVCN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.26
Rot. Bonds

About 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one

2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 14738347) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
PubChem CID14738347
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccccc2C1=O
InChIInChI=1S/C14H17NO2/c1-14(2,3)13(17)15-9-8-10-6-4-5-7-11(10)12(15)16/h4-7H,8-9H2,1-3H3
InChIKeyGYENKBQWSMWVCN-UHFFFAOYSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
CID 66337936
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
3-chloro-1-(2,3-dihydroindol-1-yl)-2,2-dimethylpropan-1-one
CID 63679943
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
(3S)-3-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-7-yl]cyclopentan-1-one
CID 134962565
2-(2-hydroxy-2,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 104550344
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 46942049
3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
CID 70554924
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one (CID 14738347) is 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one is CC(C)(C)C(=O)N1CCc2ccccc2C1=O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GYENKBQWSMWVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)13(17)15-9-8-10-6-4-5-7-11(10)12(15)16/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one?
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 14738347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).