6-methyl-1,3-benzodioxole-4-carbaldehyde

C9H8O3 — CID 58304897

IUPAC6-methyl-1,3-benzodioxole-4-carbaldehyde
SMILESCc1cc(C=O)c2c(c1)OCO2
InChIInChI=1S/C9H8O3/c1-6-2-7(4-10)9-8(3-6)11-5-12-9/h2-4H,5H2,1H3
InChIKeyKQRDZDXYBFXMGV-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.54
Rot. Bonds1

About 6-methyl-1,3-benzodioxole-4-carbaldehyde

6-methyl-1,3-benzodioxole-4-carbaldehyde (PubChem CID 58304897) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 6-methyl-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-1,3-benzodioxole-4-carbaldehyde
PubChem CID58304897
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name6-methyl-1,3-benzodioxole-4-carbaldehyde
SMILESCc1cc(C=O)c2c(c1)OCO2
InChIInChI=1S/C9H8O3/c1-6-2-7(4-10)9-8(3-6)11-5-12-9/h2-4H,5H2,1H3
InChIKeyKQRDZDXYBFXMGV-UHFFFAOYSA-N
XLogP1.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-1,3-benzodioxole-4-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

(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
CID 134485450
N-(7-formyl-1,3-benzodioxol-5-yl)acetamide
CID 84779325
2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
(6-methyl-1,3-benzodioxol-4-yl) acetate
CID 59796488
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
4-ethynyl-6-methyl-1,3-benzodioxole
CID 89425862
furo[2,3-g][1,3]benzodioxole-5-carbaldehyde
CID 82374428
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
2-ethyl-5-methylbenzene-1,3-dicarbaldehyde
CID 14045532

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 6-methyl-1,3-benzodioxole-4-carbaldehyde (CID 58304897) is 6-methyl-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 6-methyl-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 6-methyl-1,3-benzodioxole-4-carbaldehyde is Cc1cc(C=O)c2c(c1)OCO2.
What is the InChIKey of 6-methyl-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is KQRDZDXYBFXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-6-2-7(4-10)9-8(3-6)11-5-12-9/h2-4H,5H2,1H3.
What are the key properties of 6-methyl-1,3-benzodioxole-4-carbaldehyde?
6-methyl-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 164.16 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 58304897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).