2-chloro-5-prop-2-ynoxybenzaldehyde

C10H7ClO2 — CID 169409166

IUPAC2-chloro-5-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1ccc(Cl)c(C=O)c1
InChIInChI=1S/C10H7ClO2/c1-2-5-13-9-3-4-10(11)8(6-9)7-12/h1,3-4,6-7H,5H2
InChIKeyDIYZEWKUOKMERA-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.16
Rot. Bonds3

About 2-chloro-5-prop-2-ynoxybenzaldehyde

2-chloro-5-prop-2-ynoxybenzaldehyde (PubChem CID 169409166) has the molecular formula C10H7ClO2 and a molecular weight of 194.62 g/mol. Its IUPAC name is 2-chloro-5-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name2-chloro-5-prop-2-ynoxybenzaldehyde
PubChem CID169409166
Molecular FormulaC10H7ClO2
Molecular Weight194.62 g/mol
Exact Mass194.01
IUPAC Name2-chloro-5-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1ccc(Cl)c(C=O)c1
InChIInChI=1S/C10H7ClO2/c1-2-5-13-9-3-4-10(11)8(6-9)7-12/h1,3-4,6-7H,5H2
InChIKeyDIYZEWKUOKMERA-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.16
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 2-chloro-5-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 2-chloro-5-prop-2-ynoxybenzaldehyde?
The IUPAC name of 2-chloro-5-prop-2-ynoxybenzaldehyde (CID 169409166) is 2-chloro-5-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 2-chloro-5-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 2-chloro-5-prop-2-ynoxybenzaldehyde is C#CCOc1ccc(Cl)c(C=O)c1.
What is the InChIKey of 2-chloro-5-prop-2-ynoxybenzaldehyde?
The InChIKey is DIYZEWKUOKMERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2/c1-2-5-13-9-3-4-10(11)8(6-9)7-12/h1,3-4,6-7H,5H2.
What are the key properties of 2-chloro-5-prop-2-ynoxybenzaldehyde?
2-chloro-5-prop-2-ynoxybenzaldehyde has a molecular weight of 194.62 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 169409166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).