3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide

C12H12N2O3 — CID 135070357

IUPAC3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
SMILESCC(C#N)(Cc1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C12H12N2O3/c1-12(6-13,11(14)15)5-8-2-3-9-10(4-8)17-7-16-9/h2-4H,5,7H2,1H3,(H2,14,15)
InChIKeyISJQIXULWMUWKY-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.97
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide

3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide (PubChem CID 135070357) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
PubChem CID135070357
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
SMILESCC(C#N)(Cc1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C12H12N2O3/c1-12(6-13,11(14)15)5-8-2-3-9-10(4-8)17-7-16-9/h2-4H,5,7H2,1H3,(H2,14,15)
InChIKeyISJQIXULWMUWKY-UHFFFAOYSA-N
XLogP0.97
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
(2R)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 6922991
(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 7784508
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide (CID 135070357) is 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide is CC(C#N)(Cc1ccc2c(c1)OCO2)C(N)=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide?
The InChIKey is ISJQIXULWMUWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-12(6-13,11(14)15)5-8-2-3-9-10(4-8)17-7-16-9/h2-4H,5,7H2,1H3,(H2,14,15).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide?
3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide has a molecular weight of 232.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide is sourced from PubChem (CID 135070357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).