3-(1-phenylethyl)imidazole-4-carbaldehyde

C12H12N2O — CID 44576234

IUPAC3-(1-phenylethyl)imidazole-4-carbaldehyde
SMILESCC(c1ccccc1)n1cncc1C=O
InChIInChI=1S/C12H12N2O/c1-10(11-5-3-2-4-6-11)14-9-13-7-12(14)8-15/h2-10H,1H3
InChIKeyBNAZZNLNIDVAHW-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.30
Rot. Bonds3

About 3-(1-phenylethyl)imidazole-4-carbaldehyde

3-(1-phenylethyl)imidazole-4-carbaldehyde (PubChem CID 44576234) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(1-phenylethyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-phenylethyl)imidazole-4-carbaldehyde
PubChem CID44576234
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(1-phenylethyl)imidazole-4-carbaldehyde
SMILESCC(c1ccccc1)n1cncc1C=O
InChIInChI=1S/C12H12N2O/c1-10(11-5-3-2-4-6-11)14-9-13-7-12(14)8-15/h2-10H,1H3
InChIKeyBNAZZNLNIDVAHW-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.30
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-phenylethyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(1-phenylethyl)imidazole-4-carbaldehyde (CID 44576234) is 3-(1-phenylethyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-phenylethyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(1-phenylethyl)imidazole-4-carbaldehyde is CC(c1ccccc1)n1cncc1C=O.
What is the InChIKey of 3-(1-phenylethyl)imidazole-4-carbaldehyde?
The InChIKey is BNAZZNLNIDVAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10(11-5-3-2-4-6-11)14-9-13-7-12(14)8-15/h2-10H,1H3.
What are the key properties of 3-(1-phenylethyl)imidazole-4-carbaldehyde?
3-(1-phenylethyl)imidazole-4-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 44576234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).