3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde

C11H8Cl2O — CID 170467663

IUPAC3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde
SMILESO=Cc1cc(Cl)cc(C#CCCCl)c1
InChIInChI=1S/C11H8Cl2O/c12-4-2-1-3-9-5-10(8-14)7-11(13)6-9/h5-8H,2,4H2
InChIKeyBKKXMBBUQILYDX-UHFFFAOYSA-N
MW227.09 g/mol
LogP3.13
Rot. Bonds2

About 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde

3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde (PubChem CID 170467663) has the molecular formula C11H8Cl2O and a molecular weight of 227.09 g/mol. Its IUPAC name is 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde
PubChem CID170467663
Molecular FormulaC11H8Cl2O
Molecular Weight227.09 g/mol
Exact Mass226.00
IUPAC Name3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde
SMILESO=Cc1cc(Cl)cc(C#CCCCl)c1
InChIInChI=1S/C11H8Cl2O/c12-4-2-1-3-9-5-10(8-14)7-11(13)6-9/h5-8H,2,4H2
InChIKeyBKKXMBBUQILYDX-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde?
The IUPAC name of 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde (CID 170467663) is 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde.
What is the SMILES notation for 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde?
The canonical SMILES for 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde is O=Cc1cc(Cl)cc(C#CCCCl)c1.
What is the InChIKey of 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde?
The InChIKey is BKKXMBBUQILYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O/c12-4-2-1-3-9-5-10(8-14)7-11(13)6-9/h5-8H,2,4H2.
What are the key properties of 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde?
3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde has a molecular weight of 227.09 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde is sourced from PubChem (CID 170467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).