5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile

C13H13NO4 — CID 55011727

IUPAC5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
SMILESN#CCCCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H13NO4/c14-4-2-1-3-5-16-11-7-13-12(17-9-18-13)6-10(11)8-15/h6-8H,1-3,5,9H2
InChIKeyYQKFKLJBARSKBT-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.30
Rot. Bonds6

About 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile

5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile (PubChem CID 55011727) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile.

Molecular Properties

Compound Name5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
PubChem CID55011727
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
SMILESN#CCCCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C13H13NO4/c14-4-2-1-3-5-16-11-7-13-12(17-9-18-13)6-10(11)8-15/h6-8H,1-3,5,9H2
InChIKeyYQKFKLJBARSKBT-UHFFFAOYSA-N
XLogP2.30
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
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
5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile
CID 14820150
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
CID 107263272
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112

Frequently Asked Questions

What is the IUPAC name of 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile?
The IUPAC name of 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile (CID 55011727) is 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile.
What is the SMILES notation for 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile?
The canonical SMILES for 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile is N#CCCCCOc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile?
The InChIKey is YQKFKLJBARSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c14-4-2-1-3-5-16-11-7-13-12(17-9-18-13)6-10(11)8-15/h6-8H,1-3,5,9H2.
What are the key properties of 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile?
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile has a molecular weight of 247.25 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile is sourced from PubChem (CID 55011727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).