2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile

C17H19NO3 — CID 66477474

IUPAC2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCC1(C)C(C(=O)C(C#N)c2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C17H19NO3/c1-16(2)15(17(16,3)4)14(19)11(8-18)10-5-6-12-13(7-10)21-9-20-12/h5-7,11,15H,9H2,1-4H3
InChIKeyCQUWQDHUPDLLSK-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.27
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile

2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (PubChem CID 66477474) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
PubChem CID66477474
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCC1(C)C(C(=O)C(C#N)c2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C17H19NO3/c1-16(2)15(17(16,3)4)14(19)11(8-18)10-5-6-12-13(7-10)21-9-20-12/h5-7,11,15H,9H2,1-4H3
InChIKeyCQUWQDHUPDLLSK-UHFFFAOYSA-N
XLogP3.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (CID 66477474) is 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is CC1(C)C(C(=O)C(C#N)c2ccc3c(c2)OCO3)C1(C)C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The InChIKey is CQUWQDHUPDLLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-16(2)15(17(16,3)4)14(19)11(8-18)10-5-6-12-13(7-10)21-9-20-12/h5-7,11,15H,9H2,1-4H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile has a molecular weight of 285.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is sourced from PubChem (CID 66477474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).