2-(2-methyl-1H-imidazol-5-yl)acetaldehyde

C6H8N2O — CID 87522878

IUPAC2-(2-methyl-1H-imidazol-5-yl)acetaldehyde
SMILESCc1ncc(CC=O)[nH]1
InChIInChI=1S/C6H8N2O/c1-5-7-4-6(8-5)2-3-9/h3-4H,2H2,1H3,(H,7,8)
InChIKeyGSVCOUQHIJLGLT-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.46
Rot. Bonds2

About 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde

2-(2-methyl-1H-imidazol-5-yl)acetaldehyde (PubChem CID 87522878) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methyl-1H-imidazol-5-yl)acetaldehyde
PubChem CID87522878
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name2-(2-methyl-1H-imidazol-5-yl)acetaldehyde
SMILESCc1ncc(CC=O)[nH]1
InChIInChI=1S/C6H8N2O/c1-5-7-4-6(8-5)2-3-9/h3-4H,2H2,1H3,(H,7,8)
InChIKeyGSVCOUQHIJLGLT-UHFFFAOYSA-N
XLogP0.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.46
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 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde?
The IUPAC name of 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde (CID 87522878) is 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde is Cc1ncc(CC=O)[nH]1.
What is the InChIKey of 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde?
The InChIKey is GSVCOUQHIJLGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-7-4-6(8-5)2-3-9/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde?
2-(2-methyl-1H-imidazol-5-yl)acetaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-imidazol-5-yl)acetaldehyde is sourced from PubChem (CID 87522878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).