4-bromo-3-(3-chloropropanoyl)benzaldehyde

C10H8BrClO2 — CID 134627856

IUPAC4-bromo-3-(3-chloropropanoyl)benzaldehyde
SMILESO=Cc1ccc(Br)c(C(=O)CCCl)c1
InChIInChI=1S/C10H8BrClO2/c11-9-2-1-7(6-13)5-8(9)10(14)3-4-12/h1-2,5-6H,3-4H2
InChIKeyDVZNWUUDACPLHD-UHFFFAOYSA-N
MW275.53 g/mol
LogP3.07
Rot. Bonds4

About 4-bromo-3-(3-chloropropanoyl)benzaldehyde

4-bromo-3-(3-chloropropanoyl)benzaldehyde (PubChem CID 134627856) has the molecular formula C10H8BrClO2 and a molecular weight of 275.53 g/mol. Its IUPAC name is 4-bromo-3-(3-chloropropanoyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-3-(3-chloropropanoyl)benzaldehyde
PubChem CID134627856
Molecular FormulaC10H8BrClO2
Molecular Weight275.53 g/mol
Exact Mass273.94
IUPAC Name4-bromo-3-(3-chloropropanoyl)benzaldehyde
SMILESO=Cc1ccc(Br)c(C(=O)CCCl)c1
InChIInChI=1S/C10H8BrClO2/c11-9-2-1-7(6-13)5-8(9)10(14)3-4-12/h1-2,5-6H,3-4H2
InChIKeyDVZNWUUDACPLHD-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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

1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
CID 118807508
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
(E)-3-[4-bromo-3-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 118832981
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
2-[3-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 134657212
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324
4-acetyl-3-bromobenzaldehyde
CID 170904389
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-chloropropanoyl)benzaldehyde?
The IUPAC name of 4-bromo-3-(3-chloropropanoyl)benzaldehyde (CID 134627856) is 4-bromo-3-(3-chloropropanoyl)benzaldehyde.
What is the SMILES notation for 4-bromo-3-(3-chloropropanoyl)benzaldehyde?
The canonical SMILES for 4-bromo-3-(3-chloropropanoyl)benzaldehyde is O=Cc1ccc(Br)c(C(=O)CCCl)c1.
What is the InChIKey of 4-bromo-3-(3-chloropropanoyl)benzaldehyde?
The InChIKey is DVZNWUUDACPLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO2/c11-9-2-1-7(6-13)5-8(9)10(14)3-4-12/h1-2,5-6H,3-4H2.
What are the key properties of 4-bromo-3-(3-chloropropanoyl)benzaldehyde?
4-bromo-3-(3-chloropropanoyl)benzaldehyde has a molecular weight of 275.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-chloropropanoyl)benzaldehyde is sourced from PubChem (CID 134627856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).