3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde

C9H8Cl2O3 — CID 89435884

IUPAC3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde
SMILESCCc1c(Cl)c(O)c(Cl)c(O)c1C=O
InChIInChI=1S/C9H8Cl2O3/c1-2-4-5(3-12)8(13)7(11)9(14)6(4)10/h3,13-14H,2H2,1H3
InChIKeyNVCAKNAXUBJXSY-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.78
Rot. Bonds2

About 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde

3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde (PubChem CID 89435884) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde
PubChem CID89435884
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde
SMILESCCc1c(Cl)c(O)c(Cl)c(O)c1C=O
InChIInChI=1S/C9H8Cl2O3/c1-2-4-5(3-12)8(13)7(11)9(14)6(4)10/h3,13-14H,2H2,1H3
InChIKeyNVCAKNAXUBJXSY-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde?
The IUPAC name of 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde (CID 89435884) is 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde?
The canonical SMILES for 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde is CCc1c(Cl)c(O)c(Cl)c(O)c1C=O.
What is the InChIKey of 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde?
The InChIKey is NVCAKNAXUBJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-2-4-5(3-12)8(13)7(11)9(14)6(4)10/h3,13-14H,2H2,1H3.
What are the key properties of 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde?
3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde has a molecular weight of 235.07 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-ethyl-4,6-dihydroxybenzaldehyde is sourced from PubChem (CID 89435884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).