4-acetyl-3-bromobenzaldehyde

C9H7BrO2 — CID 170904389

IUPAC4-acetyl-3-bromobenzaldehyde
SMILESCC(=O)c1ccc(C=O)cc1Br
InChIInChI=1S/C9H7BrO2/c1-6(12)8-3-2-7(5-11)4-9(8)10/h2-5H,1H3
InChIKeyVFEWXCFFRVCPAF-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.46
Rot. Bonds2

About 4-acetyl-3-bromobenzaldehyde

4-acetyl-3-bromobenzaldehyde (PubChem CID 170904389) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 4-acetyl-3-bromobenzaldehyde.

Molecular Properties

Compound Name4-acetyl-3-bromobenzaldehyde
PubChem CID170904389
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name4-acetyl-3-bromobenzaldehyde
SMILESCC(=O)c1ccc(C=O)cc1Br
InChIInChI=1S/C9H7BrO2/c1-6(12)8-3-2-7(5-11)4-9(8)10/h2-5H,1H3
InChIKeyVFEWXCFFRVCPAF-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.46
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

4-acetyl-3-methoxybenzaldehyde
CID 14123550
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
4-acetyl-3-(trifluoromethoxy)benzaldehyde
CID 170909674
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
2-bromo-4-(2-phenylethenyl)benzoic acid
CID 57235954
(2-bromo-5-formylphenyl)boronic acid
CID 71732197
1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone
CID 134217946
2-bromo-4-chloro-N-(4-formylphenyl)benzamide
CID 107987879
2-bromo-4-fluoro-N-(4-formylphenyl)benzamide
CID 106912100
3-methyl-4-prop-1-en-2-ylbenzaldehyde
CID 165138521

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-bromobenzaldehyde?
The IUPAC name of 4-acetyl-3-bromobenzaldehyde (CID 170904389) is 4-acetyl-3-bromobenzaldehyde.
What is the SMILES notation for 4-acetyl-3-bromobenzaldehyde?
The canonical SMILES for 4-acetyl-3-bromobenzaldehyde is CC(=O)c1ccc(C=O)cc1Br.
What is the InChIKey of 4-acetyl-3-bromobenzaldehyde?
The InChIKey is VFEWXCFFRVCPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c1-6(12)8-3-2-7(5-11)4-9(8)10/h2-5H,1H3.
What are the key properties of 4-acetyl-3-bromobenzaldehyde?
4-acetyl-3-bromobenzaldehyde has a molecular weight of 227.06 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-bromobenzaldehyde is sourced from PubChem (CID 170904389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).