6-ethyl-3,3-dimethyl-2H-isoindol-1-one

C12H15NO — CID 138530782

IUPAC6-ethyl-3,3-dimethyl-2H-isoindol-1-one
SMILESCCc1ccc2c(c1)C(=O)NC2(C)C
InChIInChI=1S/C12H15NO/c1-4-8-5-6-10-9(7-8)11(14)13-12(10,2)3/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeySMGPZORIIURXEB-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.23
Rot. Bonds1

About 6-ethyl-3,3-dimethyl-2H-isoindol-1-one

6-ethyl-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 138530782) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 6-ethyl-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name6-ethyl-3,3-dimethyl-2H-isoindol-1-one
PubChem CID138530782
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name6-ethyl-3,3-dimethyl-2H-isoindol-1-one
SMILESCCc1ccc2c(c1)C(=O)NC2(C)C
InChIInChI=1S/C12H15NO/c1-4-8-5-6-10-9(7-8)11(14)13-12(10,2)3/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeySMGPZORIIURXEB-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-isocyanato-3,3-dimethyl-2H-isoindol-1-one
CID 169355531
2,6-diethylanthracene-9,10-dione
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5-hydroxy-3,3-dimethyl-2H-isoindol-1-one
CID 10773650
2-bromo-6-ethyl-2-methyl-3H-inden-1-one
CID 174917020
3-ethylfluoren-9-one
CID 11344805
6-ethylspiro[2,4-dihydroisoquinoline-1,1'-cyclopropane]-3-one
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(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
CID 67714106
6-ethyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 89345906
5-ethylindazol-3-one
CID 23063923
6-ethyl-2-propan-2-yl-3H-isoindol-1-one
CID 71066779
2-ethyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one
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CID 101302822

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 6-ethyl-3,3-dimethyl-2H-isoindol-1-one (CID 138530782) is 6-ethyl-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 6-ethyl-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 6-ethyl-3,3-dimethyl-2H-isoindol-1-one is CCc1ccc2c(c1)C(=O)NC2(C)C.
What is the InChIKey of 6-ethyl-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is SMGPZORIIURXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-8-5-6-10-9(7-8)11(14)13-12(10,2)3/h5-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 6-ethyl-3,3-dimethyl-2H-isoindol-1-one?
6-ethyl-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 138530782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).