4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C12H13NO4 — CID 47005588

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c13-12(15)4-2-9(14)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H2,13,15)
InChIKeyUUBHCXJIUDWMAG-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.91
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 47005588) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID47005588
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c13-12(15)4-2-9(14)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H2,13,15)
InChIKeyUUBHCXJIUDWMAG-UHFFFAOYSA-N
XLogP0.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
CID 67984959

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 47005588) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is NC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is UUBHCXJIUDWMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c13-12(15)4-2-9(14)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H2,13,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 235.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 47005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).