2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide

C13H13N3O2 — CID 75418530

IUPAC2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide
SMILESCC(C)(C#N)C(=O)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H13N3O2/c1-13(2,7-14)12(18)16-9-4-3-8-6-15-11(17)10(8)5-9/h3-5H,6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyZJEJHDMYBBPJCZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.42
Rot. Bonds2

About 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide

2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide (PubChem CID 75418530) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide
PubChem CID75418530
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide
SMILESCC(C)(C#N)C(=O)Nc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H13N3O2/c1-13(2,7-14)12(18)16-9-4-3-8-6-15-11(17)10(8)5-9/h3-5H,6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyZJEJHDMYBBPJCZ-UHFFFAOYSA-N
XLogP1.42
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide?
The IUPAC name of 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide (CID 75418530) is 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide?
The canonical SMILES for 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide is CC(C)(C#N)C(=O)Nc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide?
The InChIKey is ZJEJHDMYBBPJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-13(2,7-14)12(18)16-9-4-3-8-6-15-11(17)10(8)5-9/h3-5H,6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide?
2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide has a molecular weight of 243.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide is sourced from PubChem (CID 75418530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).