2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal

C13H14BrN3O — CID 174523547

IUPAC2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal
SMILESCc1cn(CC(C=O)c2ccc(Br)cn2)c(C)n1
InChIInChI=1S/C13H14BrN3O/c1-9-6-17(10(2)16-9)7-11(8-18)13-4-3-12(14)5-15-13/h3-6,8,11H,7H2,1-2H3
InChIKeySRJYMXCLVDLZCE-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.64
Rot. Bonds4

About 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal

2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal (PubChem CID 174523547) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal
PubChem CID174523547
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal
SMILESCc1cn(CC(C=O)c2ccc(Br)cn2)c(C)n1
InChIInChI=1S/C13H14BrN3O/c1-9-6-17(10(2)16-9)7-11(8-18)13-4-3-12(14)5-15-13/h3-6,8,11H,7H2,1-2H3
InChIKeySRJYMXCLVDLZCE-UHFFFAOYSA-N
XLogP2.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal (CID 174523547) is 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal is Cc1cn(CC(C=O)c2ccc(Br)cn2)c(C)n1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal?
The InChIKey is SRJYMXCLVDLZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-6-17(10(2)16-9)7-11(8-18)13-4-3-12(14)5-15-13/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal?
2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal has a molecular weight of 308.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-3-(2,4-dimethylimidazol-1-yl)propanal is sourced from PubChem (CID 174523547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).