N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide

C12H13NO4 — CID 82116531

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c1-8(14)13-7-10(15)9-2-3-11-12(6-9)17-5-4-16-11/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyVMMSIDLUOGQNRH-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.78
Rot. Bonds3

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide (PubChem CID 82116531) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
PubChem CID82116531
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c1-8(14)13-7-10(15)9-2-3-11-12(6-9)17-5-4-16-11/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyVMMSIDLUOGQNRH-UHFFFAOYSA-N
XLogP0.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide (CID 82116531) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide is CC(=O)NCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide?
The InChIKey is VMMSIDLUOGQNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(14)13-7-10(15)9-2-3-11-12(6-9)17-5-4-16-11/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide has a molecular weight of 235.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide is sourced from PubChem (CID 82116531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).