3-(5-bromo-4-methyl-3-pyridinyl)propanal

C9H10BrNO — CID 75406621

IUPAC3-(5-bromo-4-methyl-3-pyridinyl)propanal
SMILESCc1c(Br)cncc1CCC=O
InChIInChI=1S/C9H10BrNO/c1-7-8(3-2-4-12)5-11-6-9(7)10/h4-6H,2-3H2,1H3
InChIKeyUIYUJTRGXIHMHV-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.28
Rot. Bonds3

About 3-(5-bromo-4-methyl-3-pyridinyl)propanal

3-(5-bromo-4-methyl-3-pyridinyl)propanal (PubChem CID 75406621) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-3-pyridinyl)propanal.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-3-pyridinyl)propanal
PubChem CID75406621
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name3-(5-bromo-4-methyl-3-pyridinyl)propanal
SMILESCc1c(Br)cncc1CCC=O
InChIInChI=1S/C9H10BrNO/c1-7-8(3-2-4-12)5-11-6-9(7)10/h4-6H,2-3H2,1H3
InChIKeyUIYUJTRGXIHMHV-UHFFFAOYSA-N
XLogP2.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-4-methyl-3-pyridinyl)ethanamine
CID 83886537
3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile
CID 75406628
3-(3-bromo-2,5-dimethylphenyl)propanal
CID 117354306
N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;hydrochloride
CID 131863013
3-bromo-4-methyl-5-(phenoxymethyl)pyridine
CID 57497997
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
3-(3-bromo-2-fluoro-5-methylphenyl)propanal
CID 117363986
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-[5-bromo-2-(dimethylamino)-3-pyridinyl]propanal
CID 138671295
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
3-(4-fluoro-2,3-dimethylphenyl)propanal
CID 88680004

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-3-pyridinyl)propanal?
The IUPAC name of 3-(5-bromo-4-methyl-3-pyridinyl)propanal (CID 75406621) is 3-(5-bromo-4-methyl-3-pyridinyl)propanal.
What is the SMILES notation for 3-(5-bromo-4-methyl-3-pyridinyl)propanal?
The canonical SMILES for 3-(5-bromo-4-methyl-3-pyridinyl)propanal is Cc1c(Br)cncc1CCC=O.
What is the InChIKey of 3-(5-bromo-4-methyl-3-pyridinyl)propanal?
The InChIKey is UIYUJTRGXIHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-7-8(3-2-4-12)5-11-6-9(7)10/h4-6H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-4-methyl-3-pyridinyl)propanal?
3-(5-bromo-4-methyl-3-pyridinyl)propanal has a molecular weight of 228.09 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-3-pyridinyl)propanal is sourced from PubChem (CID 75406621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).