2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde

C11H11ClO2 — CID 77011402

IUPAC2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
SMILESCc1ccc(OCC=CCl)c(C=O)c1
InChIInChI=1S/C11H11ClO2/c1-9-3-4-11(10(7-9)8-13)14-6-2-5-12/h2-5,7-8H,6H2,1H3
InChIKeyRJLGQLDYSUAIJQ-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.94
Rot. Bonds4

About 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde

2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde (PubChem CID 77011402) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
PubChem CID77011402
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
SMILESCc1ccc(OCC=CCl)c(C=O)c1
InChIInChI=1S/C11H11ClO2/c1-9-3-4-11(10(7-9)8-13)14-6-2-5-12/h2-5,7-8H,6H2,1H3
InChIKeyRJLGQLDYSUAIJQ-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde 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-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde?
The IUPAC name of 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde (CID 77011402) is 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde?
The canonical SMILES for 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde is Cc1ccc(OCC=CCl)c(C=O)c1.
What is the InChIKey of 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde?
The InChIKey is RJLGQLDYSUAIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-9-3-4-11(10(7-9)8-13)14-6-2-5-12/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde?
2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde has a molecular weight of 210.66 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde is sourced from PubChem (CID 77011402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).