3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde

C13H14N2OSe — CID 15439769

IUPAC3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CCC[Se]c1ccccc1
InChIInChI=1S/C13H14N2OSe/c16-10-12-9-14-11-15(12)7-4-8-17-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2
InChIKeyOPGSKFAWRYCYRE-UHFFFAOYSA-N
MW293.23 g/mol
LogP1.53
Rot. Bonds6

About 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde

3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde (PubChem CID 15439769) has the molecular formula C13H14N2OSe and a molecular weight of 293.23 g/mol. Its IUPAC name is 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde
PubChem CID15439769
Molecular FormulaC13H14N2OSe
Molecular Weight293.23 g/mol
Exact Mass294.03
IUPAC Name3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CCC[Se]c1ccccc1
InChIInChI=1S/C13H14N2OSe/c16-10-12-9-14-11-15(12)7-4-8-17-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2
InChIKeyOPGSKFAWRYCYRE-UHFFFAOYSA-N
XLogP1.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde (CID 15439769) is 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde is O=Cc1cncn1CCC[Se]c1ccccc1.
What is the InChIKey of 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde?
The InChIKey is OPGSKFAWRYCYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OSe/c16-10-12-9-14-11-15(12)7-4-8-17-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2.
What are the key properties of 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde?
3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde has a molecular weight of 293.23 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylselanylpropyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 15439769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).