2-[3-(bromomethyl)-5-ethylphenyl]propanal

C12H15BrO — CID 134639779

IUPAC2-[3-(bromomethyl)-5-ethylphenyl]propanal
SMILESCCc1cc(CBr)cc(C(C)C=O)c1
InChIInChI=1S/C12H15BrO/c1-3-10-4-11(7-13)6-12(5-10)9(2)8-14/h4-6,8-9H,3,7H2,1-2H3
InChIKeyBJERROPFQOLSNR-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-(bromomethyl)-5-ethylphenyl]propanal

2-[3-(bromomethyl)-5-ethylphenyl]propanal (PubChem CID 134639779) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-5-ethylphenyl]propanal.

Molecular Properties

Compound Name2-[3-(bromomethyl)-5-ethylphenyl]propanal
PubChem CID134639779
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name2-[3-(bromomethyl)-5-ethylphenyl]propanal
SMILESCCc1cc(CBr)cc(C(C)C=O)c1
InChIInChI=1S/C12H15BrO/c1-3-10-4-11(7-13)6-12(5-10)9(2)8-14/h4-6,8-9H,3,7H2,1-2H3
InChIKeyBJERROPFQOLSNR-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-bromo-5-ethylphenyl)propanal
CID 134639873
2-(3-ethyl-5-methylphenyl)propanal
CID 134640033
2-(3-ethyl-5-methoxyphenyl)propanal
CID 134639392
CID 87414098
CID 87414098
formyl chloride;1,3,5-triethylbenzene
CID 159946693
2-(3-propylphenyl)propanal
CID 105436614
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
CID 134639958
2-(3,5-dichlorophenyl)propanal
CID 54061579
2-(3-amino-4-ethylphenyl)propanal
CID 134639349
2-[3-(2-methylpropyl)phenyl]propanal
CID 105444490
1-[1-(3,5-diethylphenyl)propyl]-3,5-diethylbenzene
CID 21043177
2-(4-ethyl-2-iodophenyl)propanal
CID 134639689

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-5-ethylphenyl]propanal?
The IUPAC name of 2-[3-(bromomethyl)-5-ethylphenyl]propanal (CID 134639779) is 2-[3-(bromomethyl)-5-ethylphenyl]propanal.
What is the SMILES notation for 2-[3-(bromomethyl)-5-ethylphenyl]propanal?
The canonical SMILES for 2-[3-(bromomethyl)-5-ethylphenyl]propanal is CCc1cc(CBr)cc(C(C)C=O)c1.
What is the InChIKey of 2-[3-(bromomethyl)-5-ethylphenyl]propanal?
The InChIKey is BJERROPFQOLSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-3-10-4-11(7-13)6-12(5-10)9(2)8-14/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 2-[3-(bromomethyl)-5-ethylphenyl]propanal?
2-[3-(bromomethyl)-5-ethylphenyl]propanal has a molecular weight of 255.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-5-ethylphenyl]propanal is sourced from PubChem (CID 134639779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).