8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C10H10O3 — CID 105437322

IUPAC8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCc1ccc(C=O)c2c1OCCO2
InChIInChI=1S/C10H10O3/c1-7-2-3-8(6-11)10-9(7)12-4-5-13-10/h2-3,6H,4-5H2,1H3
InChIKeyJCWZAXMEMPBHSZ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.58
Rot. Bonds1

About 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 105437322) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID105437322
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCc1ccc(C=O)c2c1OCCO2
InChIInChI=1S/C10H10O3/c1-7-2-3-8(6-11)10-9(7)12-4-5-13-10/h2-3,6H,4-5H2,1H3
InChIKeyJCWZAXMEMPBHSZ-UHFFFAOYSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-methyl-2,3-dihydro-1,4-benzodioxine-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

Related Compounds

5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 117367304

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 105437322) is 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is Cc1ccc(C=O)c2c1OCCO2.
What is the InChIKey of 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is JCWZAXMEMPBHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7-2-3-8(6-11)10-9(7)12-4-5-13-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 105437322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).