ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one

C17H25NO2 — CID 142312133

IUPACethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one
SMILESCC.CC(=O)CC1c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C15H19NO2.C2H6/c1-10(2)9-16-14(8-11(3)17)12-6-4-5-7-13(12)15(16)18;1-2/h4-7,10,14H,8-9H2,1-3H3;1-2H3
InChIKeyUNDYTKQAWUFPAK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.84
Rot. Bonds4

About ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one

ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one (PubChem CID 142312133) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one
PubChem CID142312133
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one
SMILESCC.CC(=O)CC1c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C15H19NO2.C2H6/c1-10(2)9-16-14(8-11(3)17)12-6-4-5-7-13(12)15(16)18;1-2/h4-7,10,14H,8-9H2,1-3H3;1-2H3
InChIKeyUNDYTKQAWUFPAK-UHFFFAOYSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-methyl-3-(2-oxopropyl)-3H-isoindol-1-one
CID 12648024
2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate
CID 22025487
2-(4-nitrophenyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 53275939
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660
3-(aminomethyl)-2-(2,2-difluoroethyl)-3H-isoindol-1-one
CID 131555360
2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid
CID 22025480
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
2-[(1R)-3-oxo-2-phenyl-1H-isoindol-1-yl]acetic acid
CID 92980378
5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one
CID 22025424
[2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-4-yl] hydrogen carbonate
CID 130273202
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
The IUPAC name of ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one (CID 142312133) is ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one.
What is the SMILES notation for ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
The canonical SMILES for ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one is CC.CC(=O)CC1c2ccccc2C(=O)N1CC(C)C.
What is the InChIKey of ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
The InChIKey is UNDYTKQAWUFPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C2H6/c1-10(2)9-16-14(8-11(3)17)12-6-4-5-7-13(12)15(16)18;1-2/h4-7,10,14H,8-9H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one?
ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one is sourced from PubChem (CID 142312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).