2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide

C13H11NO5 — CID 47406501

IUPAC2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H11NO5/c1-2-3-14-13(16)7-17-10-5-12-11(18-8-19-12)4-9(10)6-15/h1,4-6H,3,7-8H2,(H,14,16)
InChIKeyVMTSFWLEBRXJLZ-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.36
Rot. Bonds5

About 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide

2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide (PubChem CID 47406501) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
PubChem CID47406501
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H11NO5/c1-2-3-14-13(16)7-17-10-5-12-11(18-8-19-12)4-9(10)6-15/h1,4-6H,3,7-8H2,(H,14,16)
InChIKeyVMTSFWLEBRXJLZ-UHFFFAOYSA-N
XLogP0.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
CID 55012245
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184
N-cyclopropyl-2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetamide
CID 47406497
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 43267879
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide
CID 7820174

Frequently Asked Questions

What is the IUPAC name of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide (CID 47406501) is 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide?
The InChIKey is VMTSFWLEBRXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-2-3-14-13(16)7-17-10-5-12-11(18-8-19-12)4-9(10)6-15/h1,4-6H,3,7-8H2,(H,14,16).
What are the key properties of 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide?
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide has a molecular weight of 261.23 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 47406501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).