3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal

C14H17BrO3 — CID 117498256

IUPAC3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCCc1c(C(C)CC=O)cc2c(c1Br)OCCO2
InChIInChI=1S/C14H17BrO3/c1-3-10-11(9(2)4-5-16)8-12-14(13(10)15)18-7-6-17-12/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyUHBXYLRSUZWXNV-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.48
Rot. Bonds4

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

3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (PubChem CID 117498256) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.

Molecular Properties

Compound Name3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
PubChem CID117498256
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
SMILESCCc1c(C(C)CC=O)cc2c(c1Br)OCCO2
InChIInChI=1S/C14H17BrO3/c1-3-10-11(9(2)4-5-16)8-12-14(13(10)15)18-7-6-17-12/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyUHBXYLRSUZWXNV-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.48
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-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The IUPAC name of 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal (CID 117498256) is 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal.
What is the SMILES notation for 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The canonical SMILES for 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is CCc1c(C(C)CC=O)cc2c(c1Br)OCCO2.
What is the InChIKey of 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
The InChIKey is UHBXYLRSUZWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-3-10-11(9(2)4-5-16)8-12-14(13(10)15)18-7-6-17-12/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal?
3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal has a molecular weight of 313.19 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal is sourced from PubChem (CID 117498256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).