3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal

C13H15ClO3 — CID 117389912

IUPAC3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCc1c(C(C)CC=O)cc(Cl)c2c1OCCO2
InChIInChI=1S/C13H15ClO3/c1-8(3-4-15)10-7-11(14)13-12(9(10)2)16-5-6-17-13/h4,7-8H,3,5-6H2,1-2H3
InChIKeyCYRQYDKHFIATKV-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.11
Rot. Bonds3

About 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal

3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (PubChem CID 117389912) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.

Molecular Properties

Compound Name3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
PubChem CID117389912
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCc1c(C(C)CC=O)cc(Cl)c2c1OCCO2
InChIInChI=1S/C13H15ClO3/c1-8(3-4-15)10-7-11(14)13-12(9(10)2)16-5-6-17-13/h4,7-8H,3,5-6H2,1-2H3
InChIKeyCYRQYDKHFIATKV-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.11
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

3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
2-amino-2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84704105
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117429610
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84680593
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117498256
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117358648

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The IUPAC name of 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (CID 117389912) is 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.
What is the SMILES notation for 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The canonical SMILES for 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is Cc1c(C(C)CC=O)cc(Cl)c2c1OCCO2.
What is the InChIKey of 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The InChIKey is CYRQYDKHFIATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8(3-4-15)10-7-11(14)13-12(9(10)2)16-5-6-17-13/h4,7-8H,3,5-6H2,1-2H3.
What are the key properties of 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal has a molecular weight of 254.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is sourced from PubChem (CID 117389912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).