5-benzyl-1H-imidazole-2-carbaldehyde

C11H10N2O — CID 18354304

IUPAC5-benzyl-1H-imidazole-2-carbaldehyde
SMILESO=Cc1ncc(Cc2ccccc2)[nH]1
InChIInChI=1S/C11H10N2O/c14-8-11-12-7-10(13-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,12,13)
InChIKeyJDBBNLAPYBBVRL-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.81
Rot. Bonds3

About 5-benzyl-1H-imidazole-2-carbaldehyde

5-benzyl-1H-imidazole-2-carbaldehyde (PubChem CID 18354304) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-benzyl-1H-imidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-benzyl-1H-imidazole-2-carbaldehyde
PubChem CID18354304
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name5-benzyl-1H-imidazole-2-carbaldehyde
SMILESO=Cc1ncc(Cc2ccccc2)[nH]1
InChIInChI=1S/C11H10N2O/c14-8-11-12-7-10(13-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,12,13)
InChIKeyJDBBNLAPYBBVRL-UHFFFAOYSA-N
XLogP1.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-imidazole-2-carbaldehyde?
The IUPAC name of 5-benzyl-1H-imidazole-2-carbaldehyde (CID 18354304) is 5-benzyl-1H-imidazole-2-carbaldehyde.
What is the SMILES notation for 5-benzyl-1H-imidazole-2-carbaldehyde?
The canonical SMILES for 5-benzyl-1H-imidazole-2-carbaldehyde is O=Cc1ncc(Cc2ccccc2)[nH]1.
What is the InChIKey of 5-benzyl-1H-imidazole-2-carbaldehyde?
The InChIKey is JDBBNLAPYBBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c14-8-11-12-7-10(13-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,12,13).
What are the key properties of 5-benzyl-1H-imidazole-2-carbaldehyde?
5-benzyl-1H-imidazole-2-carbaldehyde has a molecular weight of 186.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-imidazole-2-carbaldehyde is sourced from PubChem (CID 18354304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).