2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile

C16H17NO4 — CID 65155218

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
SMILESN#CC(C(=O)CC1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4/c17-10-13(14(18)9-12-2-1-5-19-12)11-3-4-15-16(8-11)21-7-6-20-15/h3-4,8,12-13H,1-2,5-7,9H2
InChIKeyLBCTZXAQROSFTJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.20
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile (PubChem CID 65155218) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
PubChem CID65155218
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
SMILESN#CC(C(=O)CC1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4/c17-10-13(14(18)9-12-2-1-5-19-12)11-3-4-15-16(8-11)21-7-6-20-15/h3-4,8,12-13H,1-2,5-7,9H2
InChIKeyLBCTZXAQROSFTJ-UHFFFAOYSA-N
XLogP2.20
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155523
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
CID 63952950
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61049580
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496906
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
CID 110619191
2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477474

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile (CID 65155218) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile is N#CC(C(=O)CC1CCCO1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
The InChIKey is LBCTZXAQROSFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c17-10-13(14(18)9-12-2-1-5-19-12)11-3-4-15-16(8-11)21-7-6-20-15/h3-4,8,12-13H,1-2,5-7,9H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile has a molecular weight of 287.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile is sourced from PubChem (CID 65155218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).