5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde

C11H11ClO4 — CID 117358525

IUPAC5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
SMILESCC(CO)c1cc(Cl)c(C=O)c2c1OCO2
InChIInChI=1S/C11H11ClO4/c1-6(3-13)7-2-9(12)8(4-14)11-10(7)15-5-16-11/h2,4,6,13H,3,5H2,1H3
InChIKeyWHQMKARFBOHGLS-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.98
Rot. Bonds3

About 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde

5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117358525) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID117358525
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
SMILESCC(CO)c1cc(Cl)c(C=O)c2c1OCO2
InChIInChI=1S/C11H11ClO4/c1-6(3-13)7-2-9(12)8(4-14)11-10(7)15-5-16-11/h2,4,6,13H,3,5H2,1H3
InChIKeyWHQMKARFBOHGLS-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.98
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

5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117353871
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117395297
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
2-amino-2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84693061
2-(7-bromo-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117485132

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde (CID 117358525) is 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde is CC(CO)c1cc(Cl)c(C=O)c2c1OCO2.
What is the InChIKey of 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is WHQMKARFBOHGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-6(3-13)7-2-9(12)8(4-14)11-10(7)15-5-16-11/h2,4,6,13H,3,5H2,1H3.
What are the key properties of 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde?
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 242.66 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117358525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).