3-acetyl-2-bromo-6-chlorobenzaldehyde

C9H6BrClO2 — CID 171000511

IUPAC3-acetyl-2-bromo-6-chlorobenzaldehyde
SMILESCC(=O)c1ccc(Cl)c(C=O)c1Br
InChIInChI=1S/C9H6BrClO2/c1-5(13)6-2-3-8(11)7(4-12)9(6)10/h2-4H,1H3
InChIKeyATQWULHUJMXKAL-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.12
Rot. Bonds2

About 3-acetyl-2-bromo-6-chlorobenzaldehyde

3-acetyl-2-bromo-6-chlorobenzaldehyde (PubChem CID 171000511) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 3-acetyl-2-bromo-6-chlorobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-bromo-6-chlorobenzaldehyde
PubChem CID171000511
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name3-acetyl-2-bromo-6-chlorobenzaldehyde
SMILESCC(=O)c1ccc(Cl)c(C=O)c1Br
InChIInChI=1S/C9H6BrClO2/c1-5(13)6-2-3-8(11)7(4-12)9(6)10/h2-4H,1H3
InChIKeyATQWULHUJMXKAL-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-bromo-6-fluorobenzaldehyde
CID 171001660
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
3-acetyl-2-bromo-6-methoxybenzaldehyde
CID 171009224
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
CID 171006600
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
2-acetyl-6-chloro-3-methylbenzaldehyde
CID 171004106
2-acetyl-3,6-dibromobenzaldehyde
CID 171008507
6-acetyl-3-bromo-2-(difluoromethyl)benzaldehyde
CID 171001474
2-acetyl-4-bromo-5-chlorobenzaldehyde
CID 171000585
4-acetyl-3-bromobenzaldehyde
CID 170904389
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
3-bromo-4-chloro-2-hydroxybenzoic acid
CID 131396911

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-bromo-6-chlorobenzaldehyde?
The IUPAC name of 3-acetyl-2-bromo-6-chlorobenzaldehyde (CID 171000511) is 3-acetyl-2-bromo-6-chlorobenzaldehyde.
What is the SMILES notation for 3-acetyl-2-bromo-6-chlorobenzaldehyde?
The canonical SMILES for 3-acetyl-2-bromo-6-chlorobenzaldehyde is CC(=O)c1ccc(Cl)c(C=O)c1Br.
What is the InChIKey of 3-acetyl-2-bromo-6-chlorobenzaldehyde?
The InChIKey is ATQWULHUJMXKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c1-5(13)6-2-3-8(11)7(4-12)9(6)10/h2-4H,1H3.
What are the key properties of 3-acetyl-2-bromo-6-chlorobenzaldehyde?
3-acetyl-2-bromo-6-chlorobenzaldehyde has a molecular weight of 261.50 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-bromo-6-chlorobenzaldehyde is sourced from PubChem (CID 171000511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).