5-acetyl-4-bromo-2-ethoxybenzaldehyde

C11H11BrO3 — CID 171001056

IUPAC5-acetyl-4-bromo-2-ethoxybenzaldehyde
SMILESCCOc1cc(Br)c(C(C)=O)cc1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11-5-10(12)9(7(2)14)4-8(11)6-13/h4-6H,3H2,1-2H3
InChIKeyKKLMFJSGDHJBDP-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.86
Rot. Bonds4

About 5-acetyl-4-bromo-2-ethoxybenzaldehyde

5-acetyl-4-bromo-2-ethoxybenzaldehyde (PubChem CID 171001056) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 5-acetyl-4-bromo-2-ethoxybenzaldehyde.

Molecular Properties

Compound Name5-acetyl-4-bromo-2-ethoxybenzaldehyde
PubChem CID171001056
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name5-acetyl-4-bromo-2-ethoxybenzaldehyde
SMILESCCOc1cc(Br)c(C(C)=O)cc1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11-5-10(12)9(7(2)14)4-8(11)6-13/h4-6H,3H2,1-2H3
InChIKeyKKLMFJSGDHJBDP-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939
(5-bromo-2-ethoxy-4-formylphenyl) acetate
CID 7021626
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
4-acetyl-2-bromo-6-ethoxybenzaldehyde
CID 171001177
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
2-bromo-4-butoxy-5-ethoxybenzaldehyde
CID 19578043
3-ethoxy-4-formylbenzoic acid
CID 21100742
(2-bromo-4,5-diethoxyphenyl)-phenylmethanone
CID 43162233

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-bromo-2-ethoxybenzaldehyde?
The IUPAC name of 5-acetyl-4-bromo-2-ethoxybenzaldehyde (CID 171001056) is 5-acetyl-4-bromo-2-ethoxybenzaldehyde.
What is the SMILES notation for 5-acetyl-4-bromo-2-ethoxybenzaldehyde?
The canonical SMILES for 5-acetyl-4-bromo-2-ethoxybenzaldehyde is CCOc1cc(Br)c(C(C)=O)cc1C=O.
What is the InChIKey of 5-acetyl-4-bromo-2-ethoxybenzaldehyde?
The InChIKey is KKLMFJSGDHJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-15-11-5-10(12)9(7(2)14)4-8(11)6-13/h4-6H,3H2,1-2H3.
What are the key properties of 5-acetyl-4-bromo-2-ethoxybenzaldehyde?
5-acetyl-4-bromo-2-ethoxybenzaldehyde has a molecular weight of 271.11 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-bromo-2-ethoxybenzaldehyde is sourced from PubChem (CID 171001056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).