3-(3-chlorophenyl)prop-2-ynal

C9H5ClO — CID 46872540

IUPAC3-(3-chlorophenyl)prop-2-ynal
SMILESO=CC#Cc1cccc(Cl)c1
InChIInChI=1S/C9H5ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H
InChIKeyICTIUBGTUKTAID-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.89
Rot. Bonds

About 3-(3-chlorophenyl)prop-2-ynal

3-(3-chlorophenyl)prop-2-ynal (PubChem CID 46872540) has the molecular formula C9H5ClO and a molecular weight of 164.59 g/mol. Its IUPAC name is 3-(3-chlorophenyl)prop-2-ynal.

Molecular Properties

Compound Name3-(3-chlorophenyl)prop-2-ynal
PubChem CID46872540
Molecular FormulaC9H5ClO
Molecular Weight164.59 g/mol
Exact Mass164.00
IUPAC Name3-(3-chlorophenyl)prop-2-ynal
SMILESO=CC#Cc1cccc(Cl)c1
InChIInChI=1S/C9H5ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H
InChIKeyICTIUBGTUKTAID-UHFFFAOYSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-chlorophenyl)prop-2-ynal?
The IUPAC name of 3-(3-chlorophenyl)prop-2-ynal (CID 46872540) is 3-(3-chlorophenyl)prop-2-ynal.
What is the SMILES notation for 3-(3-chlorophenyl)prop-2-ynal?
The canonical SMILES for 3-(3-chlorophenyl)prop-2-ynal is O=CC#Cc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)prop-2-ynal?
The InChIKey is ICTIUBGTUKTAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H.
What are the key properties of 3-(3-chlorophenyl)prop-2-ynal?
3-(3-chlorophenyl)prop-2-ynal has a molecular weight of 164.59 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)prop-2-ynal is sourced from PubChem (CID 46872540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).