6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde

C13H12N2O4 — CID 55012626

IUPAC6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCCn1ccnc1)OCO2
InChIInChI=1S/C13H12N2O4/c16-7-10-5-12-13(19-9-18-12)6-11(10)17-4-3-15-2-1-14-8-15/h1-2,5-8H,3-4,9H2
InChIKeyLBPPBBRIYXNUGT-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.50
Rot. Bonds5

About 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde

6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 55012626) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde
PubChem CID55012626
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCCn1ccnc1)OCO2
InChIInChI=1S/C13H12N2O4/c16-7-10-5-12-13(19-9-18-12)6-11(10)17-4-3-15-2-1-14-8-15/h1-2,5-8H,3-4,9H2
InChIKeyLBPPBBRIYXNUGT-UHFFFAOYSA-N
XLogP1.50
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde (CID 55012626) is 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1OCCn1ccnc1)OCO2.
What is the InChIKey of 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is LBPPBBRIYXNUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-7-10-5-12-13(19-9-18-12)6-11(10)17-4-3-15-2-1-14-8-15/h1-2,5-8H,3-4,9H2.
What are the key properties of 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde?
6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 260.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-imidazol-1-ylethoxy)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 55012626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).