2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde

C12H13BrO3 — CID 131406648

IUPAC2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde
SMILESCCOc1cccc(C(Br)C(C)=O)c1C=O
InChIInChI=1S/C12H13BrO3/c1-3-16-11-6-4-5-9(10(11)7-14)12(13)8(2)15/h4-7,12H,3H2,1-2H3
InChIKeyMZAZPMISIQGFHG-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.92
Rot. Bonds5

About 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde

2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde (PubChem CID 131406648) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde
PubChem CID131406648
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde
SMILESCCOc1cccc(C(Br)C(C)=O)c1C=O
InChIInChI=1S/C12H13BrO3/c1-3-16-11-6-4-5-9(10(11)7-14)12(13)8(2)15/h4-7,12H,3H2,1-2H3
InChIKeyMZAZPMISIQGFHG-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
2-(1-bromo-2-oxopropyl)-3-ethoxybenzonitrile
CID 131483328
1-bromo-1-(2-ethoxy-4-hydroxyphenyl)propan-2-one
CID 131365350
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
CID 170837352
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
1-(2-ethoxy-6-methylphenyl)ethanone
CID 54221624

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde (CID 131406648) is 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde is CCOc1cccc(C(Br)C(C)=O)c1C=O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde?
The InChIKey is MZAZPMISIQGFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-11-6-4-5-9(10(11)7-14)12(13)8(2)15/h4-7,12H,3H2,1-2H3.
What are the key properties of 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde?
2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde has a molecular weight of 285.14 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-6-ethoxybenzaldehyde is sourced from PubChem (CID 131406648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).