3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde

C15H12O3 — CID 151992217

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2cccc3c2OCCO3)c1
InChIInChI=1S/C15H12O3/c16-10-11-3-1-4-12(9-11)13-5-2-6-14-15(13)18-8-7-17-14/h1-6,9-10H,7-8H2
InChIKeyUEXPQDXOQVJZBD-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.94
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde

3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde (PubChem CID 151992217) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde
PubChem CID151992217
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2cccc3c2OCCO3)c1
InChIInChI=1S/C15H12O3/c16-10-11-3-1-4-12(9-11)13-5-2-6-14-15(13)18-8-7-17-14/h1-6,9-10H,7-8H2
InChIKeyUEXPQDXOQVJZBD-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde (CID 151992217) is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde is O=Cc1cccc(-c2cccc3c2OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde?
The InChIKey is UEXPQDXOQVJZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-10-11-3-1-4-12(9-11)13-5-2-6-14-15(13)18-8-7-17-14/h1-6,9-10H,7-8H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde?
3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde has a molecular weight of 240.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde is sourced from PubChem (CID 151992217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).