5-chloro-2-prop-1-en-2-ylbenzaldehyde

C10H9ClO — CID 24776858

IUPAC5-chloro-2-prop-1-en-2-ylbenzaldehyde
SMILESC=C(C)c1ccc(Cl)cc1C=O
InChIInChI=1S/C10H9ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-6H,1H2,2H3
InChIKeyAFGMXZPYHAGYNL-UHFFFAOYSA-N
MW180.63 g/mol
LogP3.19
Rot. Bonds2

About 5-chloro-2-prop-1-en-2-ylbenzaldehyde

5-chloro-2-prop-1-en-2-ylbenzaldehyde (PubChem CID 24776858) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 5-chloro-2-prop-1-en-2-ylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-prop-1-en-2-ylbenzaldehyde
PubChem CID24776858
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name5-chloro-2-prop-1-en-2-ylbenzaldehyde
SMILESC=C(C)c1ccc(Cl)cc1C=O
InChIInChI=1S/C10H9ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-6H,1H2,2H3
InChIKeyAFGMXZPYHAGYNL-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-2-prop-1-en-2-ylbenzaldehyde 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 5-chloro-2-prop-1-en-2-ylbenzaldehyde?
The IUPAC name of 5-chloro-2-prop-1-en-2-ylbenzaldehyde (CID 24776858) is 5-chloro-2-prop-1-en-2-ylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-prop-1-en-2-ylbenzaldehyde?
The canonical SMILES for 5-chloro-2-prop-1-en-2-ylbenzaldehyde is C=C(C)c1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-prop-1-en-2-ylbenzaldehyde?
The InChIKey is AFGMXZPYHAGYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-6H,1H2,2H3.
What are the key properties of 5-chloro-2-prop-1-en-2-ylbenzaldehyde?
5-chloro-2-prop-1-en-2-ylbenzaldehyde has a molecular weight of 180.63 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-1-en-2-ylbenzaldehyde is sourced from PubChem (CID 24776858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).