3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde

C11H8BrClO — CID 170465970

IUPAC3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
SMILESO=Cc1ccc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C11H8BrClO/c12-6-2-1-3-10-7-9(8-14)4-5-11(10)13/h4-5,7-8H,2,6H2
InChIKeyFEXKKDMXTMKAEU-UHFFFAOYSA-N
MW271.54 g/mol
LogP3.29
Rot. Bonds2

About 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde

3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde (PubChem CID 170465970) has the molecular formula C11H8BrClO and a molecular weight of 271.54 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
PubChem CID170465970
Molecular FormulaC11H8BrClO
Molecular Weight271.54 g/mol
Exact Mass269.94
IUPAC Name3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
SMILESO=Cc1ccc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C11H8BrClO/c12-6-2-1-3-10-7-9(8-14)4-5-11(10)13/h4-5,7-8H,2,6H2
InChIKeyFEXKKDMXTMKAEU-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.54
LogP ≤ 53.29
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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Related Compounds

4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
CID 170468004
3-(4-bromobut-1-ynyl)furan-2-carbaldehyde
CID 170465496
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
CID 170465978
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde?
The IUPAC name of 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde (CID 170465970) is 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde is O=Cc1ccc(Cl)c(C#CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde?
The InChIKey is FEXKKDMXTMKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO/c12-6-2-1-3-10-7-9(8-14)4-5-11(10)13/h4-5,7-8H,2,6H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde?
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde has a molecular weight of 271.54 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde is sourced from PubChem (CID 170465970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).