N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide

C12H13NO4 — CID 115166249

IUPACN-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
SMILESCc1cc2c(cc1CNC(=O)C=O)OCCO2
InChIInChI=1S/C12H13NO4/c1-8-4-10-11(17-3-2-16-10)5-9(8)6-13-12(15)7-14/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyNVYONUMIBLWHTB-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.58
Rot. Bonds3

About N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide

N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide (PubChem CID 115166249) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
PubChem CID115166249
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC NameN-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
SMILESCc1cc2c(cc1CNC(=O)C=O)OCCO2
InChIInChI=1S/C12H13NO4/c1-8-4-10-11(17-3-2-16-10)5-9(8)6-13-12(15)7-14/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyNVYONUMIBLWHTB-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-propan-2-ylurea
CID 110775217
3-amino-2-hydroxy-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
CID 115180554
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338
N-[2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoethyl]benzamide
CID 110794339
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyridine-2-carboxamide
CID 110794329
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115258553
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
2-(4-fluorophenoxy)-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 110783504
1-(3-chlorophenyl)-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 110775214
6-[(dimethylsulfamoylamino)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 110783509

Frequently Asked Questions

What is the IUPAC name of N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide?
The IUPAC name of N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide (CID 115166249) is N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide.
What is the SMILES notation for N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide?
The canonical SMILES for N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide is Cc1cc2c(cc1CNC(=O)C=O)OCCO2.
What is the InChIKey of N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide?
The InChIKey is NVYONUMIBLWHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-4-10-11(17-3-2-16-10)5-9(8)6-13-12(15)7-14/h4-5,7H,2-3,6H2,1H3,(H,13,15).
What are the key properties of N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide?
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide has a molecular weight of 235.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide is sourced from PubChem (CID 115166249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).