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

C12H13NO5 — CID 115142184

IUPACmethyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H13NO5/c1-7-5-9-10(18-4-3-17-9)6-8(7)13-11(14)12(15)16-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyMYQLYVVZXHJSRV-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.88
Rot. Bonds1

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

methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate (PubChem CID 115142184) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
PubChem CID115142184
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H13NO5/c1-7-5-9-10(18-4-3-17-9)6-8(7)13-11(14)12(15)16-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyMYQLYVVZXHJSRV-UHFFFAOYSA-N
XLogP0.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
CID 115193287
1-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 115168904
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenoxypropanamide
CID 110778020
dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
CID 168566063
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 72874267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate (CID 115142184) is methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1cc2c(cc1C)OCCO2.
What is the InChIKey of methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate?
The InChIKey is MYQLYVVZXHJSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7-5-9-10(18-4-3-17-9)6-8(7)13-11(14)12(15)16-2/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate?
methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate has a molecular weight of 251.24 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate is sourced from PubChem (CID 115142184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).