5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde

C11H9ClO4 — CID 117353871

IUPAC5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(Cl)cc(C2(O)CC2)c2c1OCO2
InChIInChI=1S/C11H9ClO4/c12-8-3-7(11(14)1-2-11)10-9(6(8)4-13)15-5-16-10/h3-4,14H,1-2,5H2
InChIKeyLEQLJNHGNGFENB-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.86
Rot. Bonds2

About 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde

5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117353871) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID117353871
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(Cl)cc(C2(O)CC2)c2c1OCO2
InChIInChI=1S/C11H9ClO4/c12-8-3-7(11(14)1-2-11)10-9(6(8)4-13)15-5-16-10/h3-4,14H,1-2,5H2
InChIKeyLEQLJNHGNGFENB-UHFFFAOYSA-N
XLogP1.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.86
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

2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
1-(6-chloro-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117303319
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
CID 117422858
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
5-(1-hydroxycyclopropyl)-1,3-benzodioxol-4-ol
CID 117284324
1-(5-chloro-4-fluoro-2-methylphenyl)cyclopropan-1-ol
CID 117289605
1-(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389985

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde (CID 117353871) is 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde is O=Cc1c(Cl)cc(C2(O)CC2)c2c1OCO2.
What is the InChIKey of 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is LEQLJNHGNGFENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c12-8-3-7(11(14)1-2-11)10-9(6(8)4-13)15-5-16-10/h3-4,14H,1-2,5H2.
What are the key properties of 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde?
5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 240.64 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).