2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene

C16H20N2O3 — CID 21497616

IUPAC2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene
SMILESC=C.CC(C(=O)CN1C(=O)c2ccccc2C1=O)N(C)C
InChIInChI=1S/C14H16N2O3.C2H4/c1-9(15(2)3)12(17)8-16-13(18)10-6-4-5-7-11(10)14(16)19;1-2/h4-7,9H,8H2,1-3H3;1-2H2
InChIKeyMZOOUQAAUNVGRK-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.60
Rot. Bonds4

About 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene

2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene (PubChem CID 21497616) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene
PubChem CID21497616
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene
SMILESC=C.CC(C(=O)CN1C(=O)c2ccccc2C1=O)N(C)C
InChIInChI=1S/C14H16N2O3.C2H4/c1-9(15(2)3)12(17)8-16-13(18)10-6-4-5-7-11(10)14(16)19;1-2/h4-7,9H,8H2,1-3H3;1-2H2
InChIKeyMZOOUQAAUNVGRK-UHFFFAOYSA-N
XLogP1.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
N-[(1R)-1-cyclopropylethyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 51547425
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(N-methylanilino)propanoate
CID 10970209
N-(3-amino-4-methylpentyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 119659914
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylacetamide
CID 12815728
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-propan-2-ylacetamide
CID 9017561
N-benzyl-N-butan-2-yl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 43025130

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene?
The IUPAC name of 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene (CID 21497616) is 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene.
What is the SMILES notation for 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene?
The canonical SMILES for 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene is C=C.CC(C(=O)CN1C(=O)c2ccccc2C1=O)N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene?
The InChIKey is MZOOUQAAUNVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.C2H4/c1-9(15(2)3)12(17)8-16-13(18)10-6-4-5-7-11(10)14(16)19;1-2/h4-7,9H,8H2,1-3H3;1-2H2.
What are the key properties of 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene?
2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene has a molecular weight of 288.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene is sourced from PubChem (CID 21497616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).