1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde

C12H12N2O — CID 166520514

IUPAC1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde
SMILESC[C@@H](c1ccccc1)n1cnc(C=O)c1
InChIInChI=1S/C12H12N2O/c1-10(11-5-3-2-4-6-11)14-7-12(8-15)13-9-14/h2-10H,1H3/t10-/m0/s1
InChIKeyNHRKMHPJOQJAAD-JTQLQIEISA-N
MW200.24 g/mol
LogP2.30
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde

1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde (PubChem CID 166520514) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde
PubChem CID166520514
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde
SMILESC[C@@H](c1ccccc1)n1cnc(C=O)c1
InChIInChI=1S/C12H12N2O/c1-10(11-5-3-2-4-6-11)14-7-12(8-15)13-9-14/h2-10H,1H3/t10-/m0/s1
InChIKeyNHRKMHPJOQJAAD-JTQLQIEISA-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 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde (CID 166520514) is 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde is C[C@@H](c1ccccc1)n1cnc(C=O)c1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde?
The InChIKey is NHRKMHPJOQJAAD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O/c1-10(11-5-3-2-4-6-11)14-7-12(8-15)13-9-14/h2-10H,1H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde?
1-[(1S)-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 1-[(1S)-1-phenylethyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 166520514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).