3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde

C12H11ClN2O — CID 57092167

IUPAC3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde
SMILESCC(c1ccc(Cl)cc1)n1cncc1C=O
InChIInChI=1S/C12H11ClN2O/c1-9(10-2-4-11(13)5-3-10)15-8-14-6-12(15)7-16/h2-9H,1H3
InChIKeySDJPIEBMZVPWHA-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.96
Rot. Bonds3

About 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde

3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde (PubChem CID 57092167) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde
PubChem CID57092167
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde
SMILESCC(c1ccc(Cl)cc1)n1cncc1C=O
InChIInChI=1S/C12H11ClN2O/c1-9(10-2-4-11(13)5-3-10)15-8-14-6-12(15)7-16/h2-9H,1H3
InChIKeySDJPIEBMZVPWHA-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.96
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-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde (CID 57092167) is 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde is CC(c1ccc(Cl)cc1)n1cncc1C=O.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde?
The InChIKey is SDJPIEBMZVPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-9(10-2-4-11(13)5-3-10)15-8-14-6-12(15)7-16/h2-9H,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde?
3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde has a molecular weight of 234.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 57092167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).