5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde

C11H8BrClO — CID 170465965

IUPAC5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
SMILESO=Cc1cc(C#CCCBr)ccc1Cl
InChIInChI=1S/C11H8BrClO/c12-6-2-1-3-9-4-5-11(13)10(7-9)8-14/h4-5,7-8H,2,6H2
InChIKeyFCGDFJCJDQVSGN-UHFFFAOYSA-N
MW271.54 g/mol
LogP3.29
Rot. Bonds2

About 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde

5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde (PubChem CID 170465965) has the molecular formula C11H8BrClO and a molecular weight of 271.54 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
PubChem CID170465965
Molecular FormulaC11H8BrClO
Molecular Weight271.54 g/mol
Exact Mass269.94
IUPAC Name5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
SMILESO=Cc1cc(C#CCCBr)ccc1Cl
InChIInChI=1S/C11H8BrClO/c12-6-2-1-3-9-4-5-11(13)10(7-9)8-14/h4-5,7-8H,2,6H2
InChIKeyFCGDFJCJDQVSGN-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-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
2-fluoro-5-(5-hydroxypent-1-ynyl)benzaldehyde
CID 122241679
6-(4-bromobut-1-ynyl)-1,3-benzothiazole
CID 170466233
5-(4-bromobut-1-ynyl)isoindole-1,3-dione
CID 170466846
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
CID 170465978
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde (CID 170465965) is 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde is O=Cc1cc(C#CCCBr)ccc1Cl.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde?
The InChIKey is FCGDFJCJDQVSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO/c12-6-2-1-3-9-4-5-11(13)10(7-9)8-14/h4-5,7-8H,2,6H2.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde?
5-(4-bromobut-1-ynyl)-2-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 5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde is sourced from PubChem (CID 170465965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).