3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde

C15H17ClN2O — CID 11022187

IUPAC3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccccc1
InChIInChI=1S/C15H17ClN2O/c1-2-3-9-14-17-15(16)13(11-19)18(14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyYAEBEAMNQJFGAS-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.74
Rot. Bonds6

About 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde

3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde (PubChem CID 11022187) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde
PubChem CID11022187
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccccc1
InChIInChI=1S/C15H17ClN2O/c1-2-3-9-14-17-15(16)13(11-19)18(14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyYAEBEAMNQJFGAS-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde?
The IUPAC name of 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde (CID 11022187) is 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde.
What is the SMILES notation for 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde?
The canonical SMILES for 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde is CCCCc1nc(Cl)c(C=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde?
The InChIKey is YAEBEAMNQJFGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-2-3-9-14-17-15(16)13(11-19)18(14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde?
3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde has a molecular weight of 276.77 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-butyl-5-chloroimidazole-4-carbaldehyde is sourced from PubChem (CID 11022187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).