3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal

C13H15ClO3 — CID 117389951

IUPAC3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
SMILESCCc1c(CCC=O)c(Cl)cc2c1OCCO2
InChIInChI=1S/C13H15ClO3/c1-2-9-10(4-3-5-15)11(14)8-12-13(9)17-7-6-16-12/h5,8H,2-4,6-7H2,1H3
InChIKeyQKAIVBRPFOEKAV-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.81
Rot. Bonds4

About 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal

3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal (PubChem CID 117389951) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal.

Molecular Properties

Compound Name3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
PubChem CID117389951
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
SMILESCCc1c(CCC=O)c(Cl)cc2c1OCCO2
InChIInChI=1S/C13H15ClO3/c1-2-9-10(4-3-5-15)11(14)8-12-13(9)17-7-6-16-12/h5,8H,2-4,6-7H2,1H3
InChIKeyQKAIVBRPFOEKAV-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal?
The IUPAC name of 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal (CID 117389951) is 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal.
What is the SMILES notation for 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal?
The canonical SMILES for 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal is CCc1c(CCC=O)c(Cl)cc2c1OCCO2.
What is the InChIKey of 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal?
The InChIKey is QKAIVBRPFOEKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-9-10(4-3-5-15)11(14)8-12-13(9)17-7-6-16-12/h5,8H,2-4,6-7H2,1H3.
What are the key properties of 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal?
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal has a molecular weight of 254.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal is sourced from PubChem (CID 117389951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).