4-chloro-3-prop-2-ynoxybenzaldehyde

C10H7ClO2 — CID 73012754

IUPAC4-chloro-3-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1cc(C=O)ccc1Cl
InChIInChI=1S/C10H7ClO2/c1-2-5-13-10-6-8(7-12)3-4-9(10)11/h1,3-4,6-7H,5H2
InChIKeyUEAWFPCBDHYMOZ-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.16
Rot. Bonds3

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

4-chloro-3-prop-2-ynoxybenzaldehyde (PubChem CID 73012754) has the molecular formula C10H7ClO2 and a molecular weight of 194.62 g/mol. Its IUPAC name is 4-chloro-3-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-prop-2-ynoxybenzaldehyde
PubChem CID73012754
Molecular FormulaC10H7ClO2
Molecular Weight194.62 g/mol
Exact Mass194.01
IUPAC Name4-chloro-3-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1cc(C=O)ccc1Cl
InChIInChI=1S/C10H7ClO2/c1-2-5-13-10-6-8(7-12)3-4-9(10)11/h1,3-4,6-7H,5H2
InChIKeyUEAWFPCBDHYMOZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-prop-2-ynoxybenzaldehyde?
The IUPAC name of 4-chloro-3-prop-2-ynoxybenzaldehyde (CID 73012754) is 4-chloro-3-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 4-chloro-3-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 4-chloro-3-prop-2-ynoxybenzaldehyde is C#CCOc1cc(C=O)ccc1Cl.
What is the InChIKey of 4-chloro-3-prop-2-ynoxybenzaldehyde?
The InChIKey is UEAWFPCBDHYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2/c1-2-5-13-10-6-8(7-12)3-4-9(10)11/h1,3-4,6-7H,5H2.
What are the key properties of 4-chloro-3-prop-2-ynoxybenzaldehyde?
4-chloro-3-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 4-chloro-3-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 73012754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).