6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde

C14H14N2O4 — CID 114528031

IUPAC6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCn1ccnc1CCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C14H14N2O4/c1-16-4-3-15-14(16)2-5-18-11-7-13-12(19-9-20-13)6-10(11)8-17/h3-4,6-8H,2,5,9H2,1H3
InChIKeyASLWRYOQQXWMSA-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.58
Rot. Bonds5

About 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde

6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde (PubChem CID 114528031) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde
PubChem CID114528031
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde
SMILESCn1ccnc1CCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C14H14N2O4/c1-16-4-3-15-14(16)2-5-18-11-7-13-12(19-9-20-13)6-10(11)8-17/h3-4,6-8H,2,5,9H2,1H3
InChIKeyASLWRYOQQXWMSA-UHFFFAOYSA-N
XLogP1.58
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-methoxy-3-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528014
3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528030
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde (CID 114528031) is 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde is Cn1ccnc1CCOc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is ASLWRYOQQXWMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16-4-3-15-14(16)2-5-18-11-7-13-12(19-9-20-13)6-10(11)8-17/h3-4,6-8H,2,5,9H2,1H3.
What are the key properties of 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde?
6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 274.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 114528031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).