4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde

C14H16N2O — CID 105485729

IUPAC4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde
SMILESCc1ccc(-c2nc(C=O)[nH]c2C(C)C)cc1
InChIInChI=1S/C14H16N2O/c1-9(2)13-14(16-12(8-17)15-13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,15,16)
InChIKeyVUJGMBTWKBIFQT-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.32
Rot. Bonds3

About 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde

4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde (PubChem CID 105485729) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde
PubChem CID105485729
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde
SMILESCc1ccc(-c2nc(C=O)[nH]c2C(C)C)cc1
InChIInChI=1S/C14H16N2O/c1-9(2)13-14(16-12(8-17)15-13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,15,16)
InChIKeyVUJGMBTWKBIFQT-UHFFFAOYSA-N
XLogP3.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.32
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 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde?
The IUPAC name of 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde (CID 105485729) is 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde.
What is the SMILES notation for 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde?
The canonical SMILES for 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde is Cc1ccc(-c2nc(C=O)[nH]c2C(C)C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde?
The InChIKey is VUJGMBTWKBIFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9(2)13-14(16-12(8-17)15-13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,15,16).
What are the key properties of 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde?
4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-propan-2-yl-1H-imidazole-2-carbaldehyde is sourced from PubChem (CID 105485729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).