3-(1-bromo-2-oxoethyl)benzaldehyde

C9H7BrO2 — CID 174741180

IUPAC3-(1-bromo-2-oxoethyl)benzaldehyde
SMILESO=Cc1cccc(C(Br)C=O)c1
InChIInChI=1S/C9H7BrO2/c10-9(6-12)8-3-1-2-7(4-8)5-11/h1-6,9H
InChIKeyYEHVQEKDZGHJMC-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.13
Rot. Bonds3

About 3-(1-bromo-2-oxoethyl)benzaldehyde

3-(1-bromo-2-oxoethyl)benzaldehyde (PubChem CID 174741180) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-(1-bromo-2-oxoethyl)benzaldehyde.

Molecular Properties

Compound Name3-(1-bromo-2-oxoethyl)benzaldehyde
PubChem CID174741180
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name3-(1-bromo-2-oxoethyl)benzaldehyde
SMILESO=Cc1cccc(C(Br)C=O)c1
InChIInChI=1S/C9H7BrO2/c10-9(6-12)8-3-1-2-7(4-8)5-11/h1-6,9H
InChIKeyYEHVQEKDZGHJMC-UHFFFAOYSA-N
XLogP2.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.13
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

2-bromo-2-(3-fluorophenyl)acetaldehyde
CID 87073692
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
3-(1-amino-2-iodoethyl)benzaldehyde
CID 89234657
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-pentan-2-ylbenzaldehyde
CID 139685912
2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 90134025
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-oxoethyl)benzaldehyde?
The IUPAC name of 3-(1-bromo-2-oxoethyl)benzaldehyde (CID 174741180) is 3-(1-bromo-2-oxoethyl)benzaldehyde.
What is the SMILES notation for 3-(1-bromo-2-oxoethyl)benzaldehyde?
The canonical SMILES for 3-(1-bromo-2-oxoethyl)benzaldehyde is O=Cc1cccc(C(Br)C=O)c1.
What is the InChIKey of 3-(1-bromo-2-oxoethyl)benzaldehyde?
The InChIKey is YEHVQEKDZGHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-9(6-12)8-3-1-2-7(4-8)5-11/h1-6,9H.
What are the key properties of 3-(1-bromo-2-oxoethyl)benzaldehyde?
3-(1-bromo-2-oxoethyl)benzaldehyde has a molecular weight of 227.06 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-oxoethyl)benzaldehyde is sourced from PubChem (CID 174741180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).