3-chloro-3-(3,4-dihydroxyphenyl)propanal

C9H9ClO3 — CID 88598261

IUPAC3-chloro-3-(3,4-dihydroxyphenyl)propanal
SMILESO=CCC(Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C9H9ClO3/c10-7(3-4-11)6-1-2-8(12)9(13)5-6/h1-2,4-5,7,12-13H,3H2
InChIKeyHALOSIAWIIJMJB-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.97
Rot. Bonds3

About 3-chloro-3-(3,4-dihydroxyphenyl)propanal

3-chloro-3-(3,4-dihydroxyphenyl)propanal (PubChem CID 88598261) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 3-chloro-3-(3,4-dihydroxyphenyl)propanal.

Molecular Properties

Compound Name3-chloro-3-(3,4-dihydroxyphenyl)propanal
PubChem CID88598261
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name3-chloro-3-(3,4-dihydroxyphenyl)propanal
SMILESO=CCC(Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C9H9ClO3/c10-7(3-4-11)6-1-2-8(12)9(13)5-6/h1-2,4-5,7,12-13H,3H2
InChIKeyHALOSIAWIIJMJB-UHFFFAOYSA-N
XLogP1.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.97
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-3-chloropropanal
CID 87667341
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde
CID 90657292
2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 90134025
2-(3,4-dihydroxyphenyl)-2-fluoroacetaldehyde
CID 105434348
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanal
CID 19734901
2-[(3,4-dihydroxyphenyl)-hydroxymethyl]prop-2-enoic acid
CID 89390366
N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylformamide
CID 123887702
2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 83830021
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(3,4-dihydroxyphenyl)propanal?
The IUPAC name of 3-chloro-3-(3,4-dihydroxyphenyl)propanal (CID 88598261) is 3-chloro-3-(3,4-dihydroxyphenyl)propanal.
What is the SMILES notation for 3-chloro-3-(3,4-dihydroxyphenyl)propanal?
The canonical SMILES for 3-chloro-3-(3,4-dihydroxyphenyl)propanal is O=CCC(Cl)c1ccc(O)c(O)c1.
What is the InChIKey of 3-chloro-3-(3,4-dihydroxyphenyl)propanal?
The InChIKey is HALOSIAWIIJMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c10-7(3-4-11)6-1-2-8(12)9(13)5-6/h1-2,4-5,7,12-13H,3H2.
What are the key properties of 3-chloro-3-(3,4-dihydroxyphenyl)propanal?
3-chloro-3-(3,4-dihydroxyphenyl)propanal has a molecular weight of 200.62 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3,4-dihydroxyphenyl)propanal is sourced from PubChem (CID 88598261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).