2-(2-chloro-4,5-dihydroxyphenyl)propanal

C9H9ClO3 — CID 105453182

IUPAC2-(2-chloro-4,5-dihydroxyphenyl)propanal
SMILESCC(C=O)c1cc(O)c(O)cc1Cl
InChIInChI=1S/C9H9ClO3/c1-5(4-11)6-2-8(12)9(13)3-7(6)10/h2-5,12-13H,1H3
InChIKeyNDOBRYHEUMDLAM-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.05
Rot. Bonds2

About 2-(2-chloro-4,5-dihydroxyphenyl)propanal

2-(2-chloro-4,5-dihydroxyphenyl)propanal (PubChem CID 105453182) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-(2-chloro-4,5-dihydroxyphenyl)propanal.

Molecular Properties

Compound Name2-(2-chloro-4,5-dihydroxyphenyl)propanal
PubChem CID105453182
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name2-(2-chloro-4,5-dihydroxyphenyl)propanal
SMILESCC(C=O)c1cc(O)c(O)cc1Cl
InChIInChI=1S/C9H9ClO3/c1-5(4-11)6-2-8(12)9(13)3-7(6)10/h2-5,12-13H,1H3
InChIKeyNDOBRYHEUMDLAM-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4,5-dihydroxyphenyl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-dihydroxyphenyl)propanal?
The IUPAC name of 2-(2-chloro-4,5-dihydroxyphenyl)propanal (CID 105453182) is 2-(2-chloro-4,5-dihydroxyphenyl)propanal.
What is the SMILES notation for 2-(2-chloro-4,5-dihydroxyphenyl)propanal?
The canonical SMILES for 2-(2-chloro-4,5-dihydroxyphenyl)propanal is CC(C=O)c1cc(O)c(O)cc1Cl.
What is the InChIKey of 2-(2-chloro-4,5-dihydroxyphenyl)propanal?
The InChIKey is NDOBRYHEUMDLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-5(4-11)6-2-8(12)9(13)3-7(6)10/h2-5,12-13H,1H3.
What are the key properties of 2-(2-chloro-4,5-dihydroxyphenyl)propanal?
2-(2-chloro-4,5-dihydroxyphenyl)propanal has a molecular weight of 200.62 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-dihydroxyphenyl)propanal is sourced from PubChem (CID 105453182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).