2-acetyl-4-bromo-5-chlorobenzaldehyde

C9H6BrClO2 — CID 171000585

IUPAC2-acetyl-4-bromo-5-chlorobenzaldehyde
SMILESCC(=O)c1cc(Br)c(Cl)cc1C=O
InChIInChI=1S/C9H6BrClO2/c1-5(13)7-3-8(10)9(11)2-6(7)4-12/h2-4H,1H3
InChIKeyBQDFSBNOAYQWFE-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.12
Rot. Bonds2

About 2-acetyl-4-bromo-5-chlorobenzaldehyde

2-acetyl-4-bromo-5-chlorobenzaldehyde (PubChem CID 171000585) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 2-acetyl-4-bromo-5-chlorobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-bromo-5-chlorobenzaldehyde
PubChem CID171000585
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name2-acetyl-4-bromo-5-chlorobenzaldehyde
SMILESCC(=O)c1cc(Br)c(Cl)cc1C=O
InChIInChI=1S/C9H6BrClO2/c1-5(13)7-3-8(10)9(11)2-6(7)4-12/h2-4H,1H3
InChIKeyBQDFSBNOAYQWFE-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

1-[5-bromo-4-chloro-2-(ethylideneamino)phenyl]ethanone
CID 154970414
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
5-bromo-4-chloro-2-methylbenzaldehyde
CID 84796500
2-amino-4-bromo-5-chlorobenzaldehyde
CID 118953742
3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
CID 171009286
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
3-acetyl-2-chloro-5-iodobenzaldehyde
CID 171002088
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549
3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
2,5-diacetylbenzaldehyde
CID 143109306

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-bromo-5-chlorobenzaldehyde?
The IUPAC name of 2-acetyl-4-bromo-5-chlorobenzaldehyde (CID 171000585) is 2-acetyl-4-bromo-5-chlorobenzaldehyde.
What is the SMILES notation for 2-acetyl-4-bromo-5-chlorobenzaldehyde?
The canonical SMILES for 2-acetyl-4-bromo-5-chlorobenzaldehyde is CC(=O)c1cc(Br)c(Cl)cc1C=O.
What is the InChIKey of 2-acetyl-4-bromo-5-chlorobenzaldehyde?
The InChIKey is BQDFSBNOAYQWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c1-5(13)7-3-8(10)9(11)2-6(7)4-12/h2-4H,1H3.
What are the key properties of 2-acetyl-4-bromo-5-chlorobenzaldehyde?
2-acetyl-4-bromo-5-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 2-acetyl-4-bromo-5-chlorobenzaldehyde is sourced from PubChem (CID 171000585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).