2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde

C12H13BrO2 — CID 131555518

IUPAC2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
SMILESCCc1ccc(C(Br)C(C)=O)c(C=O)c1
InChIInChI=1S/C12H13BrO2/c1-3-9-4-5-11(10(6-9)7-14)12(13)8(2)15/h4-7,12H,3H2,1-2H3
InChIKeyLTHLYTQNXWTPHU-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.09
Rot. Bonds4

About 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde

2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde (PubChem CID 131555518) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
PubChem CID131555518
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
SMILESCCc1ccc(C(Br)C(C)=O)c(C=O)c1
InChIInChI=1S/C12H13BrO2/c1-3-9-4-5-11(10(6-9)7-14)12(13)8(2)15/h4-7,12H,3H2,1-2H3
InChIKeyLTHLYTQNXWTPHU-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 134615984
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
CID 131594697
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980
2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
CID 131588263
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
4-(1-bromo-2-oxopropyl)phthalaldehyde
CID 131297119

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde (CID 131555518) is 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde is CCc1ccc(C(Br)C(C)=O)c(C=O)c1.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde?
The InChIKey is LTHLYTQNXWTPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-9-4-5-11(10(6-9)7-14)12(13)8(2)15/h4-7,12H,3H2,1-2H3.
What are the key properties of 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde?
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde has a molecular weight of 269.14 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde is sourced from PubChem (CID 131555518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).