5H-1,4-benzodioxepine-6-carbaldehyde

C10H8O3 — CID 174892895

IUPAC5H-1,4-benzodioxepine-6-carbaldehyde
SMILESO=Cc1cccc2c1COC=CO2
InChIInChI=1S/C10H8O3/c11-6-8-2-1-3-10-9(8)7-12-4-5-13-10/h1-6H,7H2
InChIKeyFLRDUVFFENWLOU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.88
Rot. Bonds1

About 5H-1,4-benzodioxepine-6-carbaldehyde

5H-1,4-benzodioxepine-6-carbaldehyde (PubChem CID 174892895) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5H-1,4-benzodioxepine-6-carbaldehyde.

Molecular Properties

Compound Name5H-1,4-benzodioxepine-6-carbaldehyde
PubChem CID174892895
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name5H-1,4-benzodioxepine-6-carbaldehyde
SMILESO=Cc1cccc2c1COC=CO2
InChIInChI=1S/C10H8O3/c11-6-8-2-1-3-10-9(8)7-12-4-5-13-10/h1-6H,7H2
InChIKeyFLRDUVFFENWLOU-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5H-1,4-benzodioxepine-6-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-Phenoxybenzaldehyde
CID 38284
3-Methoxybenzaldehyde
CID 11569
2-Methoxybenzaldehyde
CID 8658
2,5-Dimethoxybenzaldehyde
CID 66726
1-(3,5-Dimethoxyphenyl)ethan-1-one
CID 95997
3-Methoxyacetophenone
CID 11460
2',5'-Dimethoxyacetophenone
CID 70991
5-Methoxy-2-methylnaphthalene-1,4-dione
CID 185478
5-Methoxytetralone
CID 36620
2,5-Dimethoxypropiophenone
CID 79865
Benzoyl chloride, 3-methoxy-2-methyl-
CID 14719554
Chalcone, 3'-methoxy-(7CI,8CI)
CID 5863209

Frequently Asked Questions

What is the IUPAC name of 5H-1,4-benzodioxepine-6-carbaldehyde?
The IUPAC name of 5H-1,4-benzodioxepine-6-carbaldehyde (CID 174892895) is 5H-1,4-benzodioxepine-6-carbaldehyde.
What is the SMILES notation for 5H-1,4-benzodioxepine-6-carbaldehyde?
The canonical SMILES for 5H-1,4-benzodioxepine-6-carbaldehyde is O=Cc1cccc2c1COC=CO2.
What is the InChIKey of 5H-1,4-benzodioxepine-6-carbaldehyde?
The InChIKey is FLRDUVFFENWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-6-8-2-1-3-10-9(8)7-12-4-5-13-10/h1-6H,7H2.
What are the key properties of 5H-1,4-benzodioxepine-6-carbaldehyde?
5H-1,4-benzodioxepine-6-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-benzodioxepine-6-carbaldehyde is sourced from PubChem (CID 174892895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).