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

C11H11NO5 — CID 82496946

IUPAC2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
SMILESCc1cc2c(cc1NC(=O)C(=O)O)OCCO2
InChIInChI=1S/C11H11NO5/c1-6-4-8-9(17-3-2-16-8)5-7(6)12-10(13)11(14)15/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyCVFGRBONLNTSHS-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.79
Rot. Bonds1

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

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid (PubChem CID 82496946) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
PubChem CID82496946
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
SMILESCc1cc2c(cc1NC(=O)C(=O)O)OCCO2
InChIInChI=1S/C11H11NO5/c1-6-4-8-9(17-3-2-16-8)5-7(6)12-10(13)11(14)15/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyCVFGRBONLNTSHS-UHFFFAOYSA-N
XLogP0.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
CID 115142184
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
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenoxypropanamide
CID 110778020
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid (CID 82496946) is 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid is Cc1cc2c(cc1NC(=O)C(=O)O)OCCO2.
What is the InChIKey of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid?
The InChIKey is CVFGRBONLNTSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-6-4-8-9(17-3-2-16-8)5-7(6)12-10(13)11(14)15/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid?
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid has a molecular weight of 237.21 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 82496946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).