1-propan-2-ylimidazole-4-carbaldehyde

C7H10N2O — CID 15339512

IUPAC1-propan-2-ylimidazole-4-carbaldehyde
SMILESCC(C)n1cnc(C=O)c1
InChIInChI=1S/C7H10N2O/c1-6(2)9-3-7(4-10)8-5-9/h3-6H,1-2H3
InChIKeyNBQKHMVLXOBENG-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.28
Rot. Bonds2

About 1-propan-2-ylimidazole-4-carbaldehyde

1-propan-2-ylimidazole-4-carbaldehyde (PubChem CID 15339512) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-propan-2-ylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-ylimidazole-4-carbaldehyde
PubChem CID15339512
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1-propan-2-ylimidazole-4-carbaldehyde
SMILESCC(C)n1cnc(C=O)c1
InChIInChI=1S/C7H10N2O/c1-6(2)9-3-7(4-10)8-5-9/h3-6H,1-2H3
InChIKeyNBQKHMVLXOBENG-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.28
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-propan-2-ylimidazole-4-carbaldehyde?
The IUPAC name of 1-propan-2-ylimidazole-4-carbaldehyde (CID 15339512) is 1-propan-2-ylimidazole-4-carbaldehyde.
What is the SMILES notation for 1-propan-2-ylimidazole-4-carbaldehyde?
The canonical SMILES for 1-propan-2-ylimidazole-4-carbaldehyde is CC(C)n1cnc(C=O)c1.
What is the InChIKey of 1-propan-2-ylimidazole-4-carbaldehyde?
The InChIKey is NBQKHMVLXOBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-6(2)9-3-7(4-10)8-5-9/h3-6H,1-2H3.
What are the key properties of 1-propan-2-ylimidazole-4-carbaldehyde?
1-propan-2-ylimidazole-4-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylimidazole-4-carbaldehyde is sourced from PubChem (CID 15339512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).