2-butan-2-yl-3H-isoindol-1-one;ethane

C14H21NO — CID 177036147

IUPAC2-butan-2-yl-3H-isoindol-1-one;ethane
SMILESCC.CCC(C)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H15NO.C2H6/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(13)14;1-2/h4-7,9H,3,8H2,1-2H3;1-2H3
InChIKeyDJKRRYRYTSDIKC-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.47
Rot. Bonds2

About 2-butan-2-yl-3H-isoindol-1-one;ethane

2-butan-2-yl-3H-isoindol-1-one;ethane (PubChem CID 177036147) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-butan-2-yl-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name2-butan-2-yl-3H-isoindol-1-one;ethane
PubChem CID177036147
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-butan-2-yl-3H-isoindol-1-one;ethane
SMILESCC.CCC(C)N1Cc2ccccc2C1=O
InChIInChI=1S/C12H15NO.C2H6/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(13)14;1-2/h4-7,9H,3,8H2,1-2H3;1-2H3
InChIKeyDJKRRYRYTSDIKC-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one
CID 155027109
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal
CID 173253083
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 170972309
2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
CID 67252332
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
CID 22596158
N-(4-acetamido-1,2,5-oxadiazol-3-yl)-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 134699772

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3H-isoindol-1-one;ethane?
The IUPAC name of 2-butan-2-yl-3H-isoindol-1-one;ethane (CID 177036147) is 2-butan-2-yl-3H-isoindol-1-one;ethane.
What is the SMILES notation for 2-butan-2-yl-3H-isoindol-1-one;ethane?
The canonical SMILES for 2-butan-2-yl-3H-isoindol-1-one;ethane is CC.CCC(C)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-butan-2-yl-3H-isoindol-1-one;ethane?
The InChIKey is DJKRRYRYTSDIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H6/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(13)14;1-2/h4-7,9H,3,8H2,1-2H3;1-2H3.
What are the key properties of 2-butan-2-yl-3H-isoindol-1-one;ethane?
2-butan-2-yl-3H-isoindol-1-one;ethane has a molecular weight of 219.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3H-isoindol-1-one;ethane is sourced from PubChem (CID 177036147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).