2-acetyl-3,6-dibromobenzaldehyde

C9H6Br2O2 — CID 171008507

IUPAC2-acetyl-3,6-dibromobenzaldehyde
SMILESCC(=O)c1c(Br)ccc(Br)c1C=O
InChIInChI=1S/C9H6Br2O2/c1-5(13)9-6(4-12)7(10)2-3-8(9)11/h2-4H,1H3
InChIKeyWBYIXPJDCOMESA-UHFFFAOYSA-N
MW305.95 g/mol
LogP3.23
Rot. Bonds2

About 2-acetyl-3,6-dibromobenzaldehyde

2-acetyl-3,6-dibromobenzaldehyde (PubChem CID 171008507) has the molecular formula C9H6Br2O2 and a molecular weight of 305.95 g/mol. Its IUPAC name is 2-acetyl-3,6-dibromobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-3,6-dibromobenzaldehyde
PubChem CID171008507
Molecular FormulaC9H6Br2O2
Molecular Weight305.95 g/mol
Exact Mass303.87
IUPAC Name2-acetyl-3,6-dibromobenzaldehyde
SMILESCC(=O)c1c(Br)ccc(Br)c1C=O
InChIInChI=1S/C9H6Br2O2/c1-5(13)9-6(4-12)7(10)2-3-8(9)11/h2-4H,1H3
InChIKeyWBYIXPJDCOMESA-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.95
LogP ≤ 53.23
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

2-acetyl-3-bromo-6-methoxybenzaldehyde
CID 171009062
2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
4-acetyl-5-bromo-1H-indole-3-carbaldehyde
CID 23402171
N-(4-bromo-2-fluoro-3-formylphenyl)acetamide
CID 88931176
1-(2-bromo-6-hydroxyphenyl)ethanone
CID 53407096
6-acetyl-3-bromo-2-(difluoromethyl)benzaldehyde
CID 171001474
2-acetyl-4-bromo-3-(trifluoromethyl)benzaldehyde
CID 171004195
3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 131313188
6-bromo-2,3-dihydroxybenzaldehyde
CID 818049

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,6-dibromobenzaldehyde?
The IUPAC name of 2-acetyl-3,6-dibromobenzaldehyde (CID 171008507) is 2-acetyl-3,6-dibromobenzaldehyde.
What is the SMILES notation for 2-acetyl-3,6-dibromobenzaldehyde?
The canonical SMILES for 2-acetyl-3,6-dibromobenzaldehyde is CC(=O)c1c(Br)ccc(Br)c1C=O.
What is the InChIKey of 2-acetyl-3,6-dibromobenzaldehyde?
The InChIKey is WBYIXPJDCOMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O2/c1-5(13)9-6(4-12)7(10)2-3-8(9)11/h2-4H,1H3.
What are the key properties of 2-acetyl-3,6-dibromobenzaldehyde?
2-acetyl-3,6-dibromobenzaldehyde has a molecular weight of 305.95 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,6-dibromobenzaldehyde is sourced from PubChem (CID 171008507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).