3-(2-bromo-3-methylphenyl)propanal

C10H11BrO — CID 117326157

IUPAC3-(2-bromo-3-methylphenyl)propanal
SMILESCc1cccc(CCC=O)c1Br
InChIInChI=1S/C10H11BrO/c1-8-4-2-5-9(10(8)11)6-3-7-12/h2,4-5,7H,3,6H2,1H3
InChIKeyDXOKAPVDZZJLDH-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.89
Rot. Bonds3

About 3-(2-bromo-3-methylphenyl)propanal

3-(2-bromo-3-methylphenyl)propanal (PubChem CID 117326157) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)propanal.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)propanal
PubChem CID117326157
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name3-(2-bromo-3-methylphenyl)propanal
SMILESCc1cccc(CCC=O)c1Br
InChIInChI=1S/C10H11BrO/c1-8-4-2-5-9(10(8)11)6-3-7-12/h2,4-5,7H,3,6H2,1H3
InChIKeyDXOKAPVDZZJLDH-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)propanal
CID 15191870
ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
CID 134631902
3-(2,6-dimethylphenyl)propanal
CID 73014071
3-[2-(ethylamino)-3-methylphenyl]propanal
CID 143063352
3-(2-bromo-3-methylphenyl)-N,N-dimethylpropan-1-amine
CID 163375747
3-[3-[2-(2,6-dimethylphenyl)ethenyl]-2-methylphenyl]propanal
CID 90859699
3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
CID 134621335
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
CID 131052304
1-butyl-2-methylbenzene;pentanal
CID 175490673
3-(2-butylphenyl)propanal;propanal
CID 175603438
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)propanal?
The IUPAC name of 3-(2-bromo-3-methylphenyl)propanal (CID 117326157) is 3-(2-bromo-3-methylphenyl)propanal.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)propanal?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)propanal is Cc1cccc(CCC=O)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)propanal?
The InChIKey is DXOKAPVDZZJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-8-4-2-5-9(10(8)11)6-3-7-12/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 3-(2-bromo-3-methylphenyl)propanal?
3-(2-bromo-3-methylphenyl)propanal has a molecular weight of 227.10 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)propanal is sourced from PubChem (CID 117326157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).