4-acetyl-2-bromo-6-ethoxybenzaldehyde

C11H11BrO3 — CID 171001177

IUPAC4-acetyl-2-bromo-6-ethoxybenzaldehyde
SMILESCCOc1cc(C(C)=O)cc(Br)c1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-6H,3H2,1-2H3
InChIKeyTWKOOEXNYYMHAZ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.86
Rot. Bonds4

About 4-acetyl-2-bromo-6-ethoxybenzaldehyde

4-acetyl-2-bromo-6-ethoxybenzaldehyde (PubChem CID 171001177) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 4-acetyl-2-bromo-6-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-acetyl-2-bromo-6-ethoxybenzaldehyde
PubChem CID171001177
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name4-acetyl-2-bromo-6-ethoxybenzaldehyde
SMILESCCOc1cc(C(C)=O)cc(Br)c1C=O
InChIInChI=1S/C11H11BrO3/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-6H,3H2,1-2H3
InChIKeyTWKOOEXNYYMHAZ-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-6-iodobenzaldehyde
CID 171025015
1-(3-bromo-5-ethoxy-4-fluorophenyl)ethanone
CID 171000856
1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001122
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
5-acetyl-3-bromo-2-formylbenzonitrile
CID 171010134
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
(5-bromo-2-ethoxy-4-formylphenyl) acetate
CID 7021626
1-[4-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
2,3-dibromo-5-ethoxy-6-methoxybenzaldehyde
CID 17311099
2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-bromo-6-ethoxybenzaldehyde?
The IUPAC name of 4-acetyl-2-bromo-6-ethoxybenzaldehyde (CID 171001177) is 4-acetyl-2-bromo-6-ethoxybenzaldehyde.
What is the SMILES notation for 4-acetyl-2-bromo-6-ethoxybenzaldehyde?
The canonical SMILES for 4-acetyl-2-bromo-6-ethoxybenzaldehyde is CCOc1cc(C(C)=O)cc(Br)c1C=O.
What is the InChIKey of 4-acetyl-2-bromo-6-ethoxybenzaldehyde?
The InChIKey is TWKOOEXNYYMHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-6H,3H2,1-2H3.
What are the key properties of 4-acetyl-2-bromo-6-ethoxybenzaldehyde?
4-acetyl-2-bromo-6-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 4-acetyl-2-bromo-6-ethoxybenzaldehyde is sourced from PubChem (CID 171001177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).