6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde

C15H12O4 — CID 172909252

IUPAC6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1ccccc1-c1cc2c(cc1C=O)OCO2
InChIInChI=1S/C15H12O4/c1-17-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-16/h2-8H,9H2,1H3
InChIKeyXGNPGDBDXLAQJA-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.90
Rot. Bonds3

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

6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 172909252) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID172909252
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1ccccc1-c1cc2c(cc1C=O)OCO2
InChIInChI=1S/C15H12O4/c1-17-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-16/h2-8H,9H2,1H3
InChIKeyXGNPGDBDXLAQJA-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde (CID 172909252) is 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde is COc1ccccc1-c1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is XGNPGDBDXLAQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-17-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-16/h2-8H,9H2,1H3.
What are the key properties of 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 256.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 172909252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).