2-(3-methyl-2H-imidazol-1-yl)acetaldehyde

C6H10N2O — CID 21126118

IUPAC2-(3-methyl-2H-imidazol-1-yl)acetaldehyde
SMILESCN1C=CN(CC=O)C1
InChIInChI=1S/C6H10N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,5H,4,6H2,1H3
InChIKeySIXMRDMGKRPDBO-UHFFFAOYSA-N
MW126.16 g/mol
LogP-0.14
Rot. Bonds2

About 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde

2-(3-methyl-2H-imidazol-1-yl)acetaldehyde (PubChem CID 21126118) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-2H-imidazol-1-yl)acetaldehyde
PubChem CID21126118
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name2-(3-methyl-2H-imidazol-1-yl)acetaldehyde
SMILESCN1C=CN(CC=O)C1
InChIInChI=1S/C6H10N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,5H,4,6H2,1H3
InChIKeySIXMRDMGKRPDBO-UHFFFAOYSA-N
XLogP-0.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde (CID 21126118) is 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde is CN1C=CN(CC=O)C1.
What is the InChIKey of 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde?
The InChIKey is SIXMRDMGKRPDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-7-2-3-8(6-7)4-5-9/h2-3,5H,4,6H2,1H3.
What are the key properties of 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde?
2-(3-methyl-2H-imidazol-1-yl)acetaldehyde has a molecular weight of 126.16 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2H-imidazol-1-yl)acetaldehyde is sourced from PubChem (CID 21126118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).