2-(1,3-benzodioxol-4-yl)acetaldehyde

C9H8O3 — CID 23424128

IUPAC2-(1,3-benzodioxol-4-yl)acetaldehyde
SMILESO=CCc1cccc2c1OCO2
InChIInChI=1S/C9H8O3/c10-5-4-7-2-1-3-8-9(7)12-6-11-8/h1-3,5H,4,6H2
InChIKeyFUCSPKRFPKVOKV-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.16
Rot. Bonds2

About 2-(1,3-benzodioxol-4-yl)acetaldehyde

2-(1,3-benzodioxol-4-yl)acetaldehyde (PubChem CID 23424128) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)acetaldehyde
PubChem CID23424128
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2-(1,3-benzodioxol-4-yl)acetaldehyde
SMILESO=CCc1cccc2c1OCO2
InChIInChI=1S/C9H8O3/c10-5-4-7-2-1-3-8-9(7)12-6-11-8/h1-3,5H,4,6H2
InChIKeyFUCSPKRFPKVOKV-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-4-yl)acetaldehyde 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

2-(4H-1,3-benzodioxin-8-yl)acetaldehyde
CID 83874823
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole
CID 171509585
4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
CID 126542882
1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 83822299
N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)acetaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)acetaldehyde (CID 23424128) is 2-(1,3-benzodioxol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)acetaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)acetaldehyde is O=CCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)acetaldehyde?
The InChIKey is FUCSPKRFPKVOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-5-4-7-2-1-3-8-9(7)12-6-11-8/h1-3,5H,4,6H2.
What are the key properties of 2-(1,3-benzodioxol-4-yl)acetaldehyde?
2-(1,3-benzodioxol-4-yl)acetaldehyde has a molecular weight of 164.16 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)acetaldehyde is sourced from PubChem (CID 23424128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).