3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal

C12H13ClO4 — CID 117394946

IUPAC3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
SMILESCC(CC=O)c1c(O)c(Cl)cc2c1OCCO2
InChIInChI=1S/C12H13ClO4/c1-7(2-3-14)10-11(15)8(13)6-9-12(10)17-5-4-16-9/h3,6-7,15H,2,4-5H2,1H3
InChIKeyXLJOFNMIZXDJOB-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.51
Rot. Bonds3

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

3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal (PubChem CID 117394946) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal.

Molecular Properties

Compound Name3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
PubChem CID117394946
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
SMILESCC(CC=O)c1c(O)c(Cl)cc2c1OCCO2
InChIInChI=1S/C12H13ClO4/c1-7(2-3-14)10-11(15)8(13)6-9-12(10)17-5-4-16-9/h3,6-7,15H,2,4-5H2,1H3
InChIKeyXLJOFNMIZXDJOB-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117429610
7-chloro-5-(1-hydroxyethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84693988
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400570
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The IUPAC name of 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal (CID 117394946) is 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal.
What is the SMILES notation for 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The canonical SMILES for 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal is CC(CC=O)c1c(O)c(Cl)cc2c1OCCO2.
What is the InChIKey of 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The InChIKey is XLJOFNMIZXDJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7(2-3-14)10-11(15)8(13)6-9-12(10)17-5-4-16-9/h3,6-7,15H,2,4-5H2,1H3.
What are the key properties of 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal has a molecular weight of 256.68 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal is sourced from PubChem (CID 117394946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).