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

C12H13NO4 — CID 2885675

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c1-8(14)6-12(15)13-9-2-3-10-11(7-9)17-5-4-16-10/h2-3,7H,4-6H2,1H3,(H,13,15)
InChIKeyZVUHXFOBHIALTK-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.38
Rot. Bonds3

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide (PubChem CID 2885675) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
PubChem CID2885675
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c1-8(14)6-12(15)13-9-2-3-10-11(7-9)17-5-4-16-10/h2-3,7H,4-6H2,1H3,(H,13,15)
InChIKeyZVUHXFOBHIALTK-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
CID 16740219
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956712
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide (CID 2885675) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide?
The InChIKey is ZVUHXFOBHIALTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(14)6-12(15)13-9-2-3-10-11(7-9)17-5-4-16-10/h2-3,7H,4-6H2,1H3,(H,13,15).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide has a molecular weight of 235.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide is sourced from PubChem (CID 2885675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).