4-(3-bromopropanoyl)-2-chlorobenzaldehyde

C10H8BrClO2 — CID 118829459

IUPAC4-(3-bromopropanoyl)-2-chlorobenzaldehyde
SMILESO=Cc1ccc(C(=O)CCBr)cc1Cl
InChIInChI=1S/C10H8BrClO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5-6H,3-4H2
InChIKeyJHFYFBYMFTXAQS-UHFFFAOYSA-N
MW275.53 g/mol
LogP3.12
Rot. Bonds4

About 4-(3-bromopropanoyl)-2-chlorobenzaldehyde

4-(3-bromopropanoyl)-2-chlorobenzaldehyde (PubChem CID 118829459) has the molecular formula C10H8BrClO2 and a molecular weight of 275.53 g/mol. Its IUPAC name is 4-(3-bromopropanoyl)-2-chlorobenzaldehyde.

Molecular Properties

Compound Name4-(3-bromopropanoyl)-2-chlorobenzaldehyde
PubChem CID118829459
Molecular FormulaC10H8BrClO2
Molecular Weight275.53 g/mol
Exact Mass273.94
IUPAC Name4-(3-bromopropanoyl)-2-chlorobenzaldehyde
SMILESO=Cc1ccc(C(=O)CCBr)cc1Cl
InChIInChI=1S/C10H8BrClO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5-6H,3-4H2
InChIKeyJHFYFBYMFTXAQS-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 53.12
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'}

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Related Compounds

5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
5-bromo-1-[3-chloro-4-(trifluoromethyl)phenyl]pentan-1-one
CID 146009408
4-(3-chloropropanoyl)-2-iodobenzaldehyde
CID 118812658
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
CID 118801909
1-(3-aminophenyl)-3-bromopropan-1-one
CID 67069014
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
4-propanoylphthalaldehyde
CID 118847024

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropanoyl)-2-chlorobenzaldehyde?
The IUPAC name of 4-(3-bromopropanoyl)-2-chlorobenzaldehyde (CID 118829459) is 4-(3-bromopropanoyl)-2-chlorobenzaldehyde.
What is the SMILES notation for 4-(3-bromopropanoyl)-2-chlorobenzaldehyde?
The canonical SMILES for 4-(3-bromopropanoyl)-2-chlorobenzaldehyde is O=Cc1ccc(C(=O)CCBr)cc1Cl.
What is the InChIKey of 4-(3-bromopropanoyl)-2-chlorobenzaldehyde?
The InChIKey is JHFYFBYMFTXAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5-6H,3-4H2.
What are the key properties of 4-(3-bromopropanoyl)-2-chlorobenzaldehyde?
4-(3-bromopropanoyl)-2-chlorobenzaldehyde has a molecular weight of 275.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropanoyl)-2-chlorobenzaldehyde is sourced from PubChem (CID 118829459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).