3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde

C11H9ClO3 — CID 2118093

IUPAC3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C11H9ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-7H,4H2,2H3
InChIKeyGZMMTXTYVLJLFM-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.17
Rot. Bonds4

About 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde

3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde (PubChem CID 2118093) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde
PubChem CID2118093
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C11H9ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-7H,4H2,2H3
InChIKeyGZMMTXTYVLJLFM-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde?
The IUPAC name of 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde (CID 2118093) is 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde is C#CCOc1c(Cl)cc(C=O)cc1OC.
What is the InChIKey of 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde?
The InChIKey is GZMMTXTYVLJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-7H,4H2,2H3.
What are the key properties of 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde?
3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde has a molecular weight of 224.64 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 2118093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).