2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile

C13H13NO5S — CID 104519579

IUPAC2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C13H13NO5S/c1-8(20(2,16)17)13(15)10(6-14)9-3-4-11-12(5-9)19-7-18-11/h3-5,8,10H,7H2,1-2H3
InChIKeyKQTNHVOCZPGCNQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.02
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile

2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile (PubChem CID 104519579) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
PubChem CID104519579
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C13H13NO5S/c1-8(20(2,16)17)13(15)10(6-14)9-3-4-11-12(5-9)19-7-18-11/h3-5,8,10H,7H2,1-2H3
InChIKeyKQTNHVOCZPGCNQ-UHFFFAOYSA-N
XLogP1.02
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477474
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile
CID 117037809
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile (CID 104519579) is 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile is CC(C(=O)C(C#N)c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile?
The InChIKey is KQTNHVOCZPGCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(20(2,16)17)13(15)10(6-14)9-3-4-11-12(5-9)19-7-18-11/h3-5,8,10H,7H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile?
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile has a molecular weight of 295.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile is sourced from PubChem (CID 104519579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).