3,5-dichloro-4-prop-2-ynoxybenzaldehyde

C10H6Cl2O2 — CID 2162038

IUPAC3,5-dichloro-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(Cl)cc(C=O)cc1Cl
InChIInChI=1S/C10H6Cl2O2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h1,4-6H,3H2
InChIKeyGBYFSVNODFASGY-UHFFFAOYSA-N
MW229.06 g/mol
LogP2.82
Rot. Bonds3

About 3,5-dichloro-4-prop-2-ynoxybenzaldehyde

3,5-dichloro-4-prop-2-ynoxybenzaldehyde (PubChem CID 2162038) has the molecular formula C10H6Cl2O2 and a molecular weight of 229.06 g/mol. Its IUPAC name is 3,5-dichloro-4-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-4-prop-2-ynoxybenzaldehyde
PubChem CID2162038
Molecular FormulaC10H6Cl2O2
Molecular Weight229.06 g/mol
Exact Mass227.97
IUPAC Name3,5-dichloro-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(Cl)cc(C=O)cc1Cl
InChIInChI=1S/C10H6Cl2O2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h1,4-6H,3H2
InChIKeyGBYFSVNODFASGY-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-4-prop-2-ynoxybenzaldehyde 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 3,5-dichloro-4-prop-2-ynoxybenzaldehyde?
The IUPAC name of 3,5-dichloro-4-prop-2-ynoxybenzaldehyde (CID 2162038) is 3,5-dichloro-4-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 3,5-dichloro-4-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 3,5-dichloro-4-prop-2-ynoxybenzaldehyde is C#CCOc1c(Cl)cc(C=O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-prop-2-ynoxybenzaldehyde?
The InChIKey is GBYFSVNODFASGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h1,4-6H,3H2.
What are the key properties of 3,5-dichloro-4-prop-2-ynoxybenzaldehyde?
3,5-dichloro-4-prop-2-ynoxybenzaldehyde has a molecular weight of 229.06 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 2162038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).