5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde

C11H9ClO3 — CID 170482087

IUPAC5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C11H9ClO3/c12-10-5-8(3-1-2-4-13)11(15)9(6-10)7-14/h1,3-7,15H,2H2
InChIKeyXNSNDJKGXWXHGX-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.46
Rot. Bonds4

About 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde

5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde (PubChem CID 170482087) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
PubChem CID170482087
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C11H9ClO3/c12-10-5-8(3-1-2-4-13)11(15)9(6-10)7-14/h1,3-7,15H,2H2
InChIKeyXNSNDJKGXWXHGX-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde?
The IUPAC name of 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde (CID 170482087) is 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde?
The canonical SMILES for 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde is O=CCC=Cc1cc(Cl)cc(C=O)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde?
The InChIKey is XNSNDJKGXWXHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-10-5-8(3-1-2-4-13)11(15)9(6-10)7-14/h1,3-7,15H,2H2.
What are the key properties of 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde?
5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde has a molecular weight of 224.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170482087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).