(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate

C16H19NO3 — CID 91033939

IUPAC(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate
SMILESC=Cc1ccc2c(c1)C(=O)N(COC(=O)C(C)(C)C)C2
InChIInChI=1S/C16H19NO3/c1-5-11-6-7-12-9-17(14(18)13(12)8-11)10-20-15(19)16(2,3)4/h5-8H,1,9-10H2,2-4H3
InChIKeyBYGJBOSVOJTJDY-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.83
Rot. Bonds3

About (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate

(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate (PubChem CID 91033939) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate
PubChem CID91033939
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate
SMILESC=Cc1ccc2c(c1)C(=O)N(COC(=O)C(C)(C)C)C2
InChIInChI=1S/C16H19NO3/c1-5-11-6-7-12-9-17(14(18)13(12)8-11)10-20-15(19)16(2,3)4/h5-8H,1,9-10H2,2-4H3
InChIKeyBYGJBOSVOJTJDY-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate (CID 91033939) is (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate is C=Cc1ccc2c(c1)C(=O)N(COC(=O)C(C)(C)C)C2.
What is the InChIKey of (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is BYGJBOSVOJTJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-11-6-7-12-9-17(14(18)13(12)8-11)10-20-15(19)16(2,3)4/h5-8H,1,9-10H2,2-4H3.
What are the key properties of (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate?
(5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 273.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91033939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).