5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde

C12H9ClO2 — CID 170468009

IUPAC5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C#CCCCl)cc(C=O)c1
InChIInChI=1S/C12H9ClO2/c13-4-2-1-3-10-5-11(8-14)7-12(6-10)9-15/h5-9H,2,4H2
InChIKeyCWCWHXULZVDANR-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.29
Rot. Bonds3

About 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde

5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde (PubChem CID 170468009) has the molecular formula C12H9ClO2 and a molecular weight of 220.65 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
PubChem CID170468009
Molecular FormulaC12H9ClO2
Molecular Weight220.65 g/mol
Exact Mass220.03
IUPAC Name5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C#CCCCl)cc(C=O)c1
InChIInChI=1S/C12H9ClO2/c13-4-2-1-3-10-5-11(8-14)7-12(6-10)9-15/h5-9H,2,4H2
InChIKeyCWCWHXULZVDANR-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde (CID 170468009) is 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde is O=Cc1cc(C#CCCCl)cc(C=O)c1.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde?
The InChIKey is CWCWHXULZVDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2/c13-4-2-1-3-10-5-11(8-14)7-12(6-10)9-15/h5-9H,2,4H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde?
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde has a molecular weight of 220.65 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 170468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).