N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide

C12H13NO4 — CID 115175589

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
SMILESCC(=O)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c1-8(14)12(15)13-7-9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyMTKBPMIWNPICHW-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.66
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide (PubChem CID 115175589) 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-ylmethyl)-2-oxopropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
PubChem CID115175589
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
SMILESCC(=O)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO4/c1-8(14)12(15)13-7-9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyMTKBPMIWNPICHW-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 115179287
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide (CID 115175589) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide is CC(=O)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide?
The InChIKey is MTKBPMIWNPICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(14)12(15)13-7-9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6H,4-5,7H2,1H3,(H,13,15).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide has a molecular weight of 235.24 g/mol, XLogP of 0.66, 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-ylmethyl)-2-oxopropanamide is sourced from PubChem (CID 115175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).