3-methylimidazole-4-carbaldehyde

C5H6N2O — CID 573592

IUPAC3-methylimidazole-4-carbaldehyde
SMILESCn1cncc1C=O
InChIInChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
InChIKeyBNYKZFOZWZMEJD-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.23
Rot. Bonds1

About 3-methylimidazole-4-carbaldehyde

3-methylimidazole-4-carbaldehyde (PubChem CID 573592) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 3-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methylimidazole-4-carbaldehyde
PubChem CID573592
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name3-methylimidazole-4-carbaldehyde
SMILESCn1cncc1C=O
InChIInChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
InChIKeyBNYKZFOZWZMEJD-UHFFFAOYSA-N
XLogP0.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Imidazole-4-carboxaldehyde
CID 76428
1-Methyl-2-nitro-1H-imidazole-5-carboxaldehyde
CID 100390
1-methyl-1H-imidazole-5-carboxamide
CID 2736884
1,2-dimethyl-1H-imidazole-5-carbaldehyde
CID 3159610
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
2-Methyl-1H-imidazole-4-carboxaldehyde
CID 2795878
1,3-Dimethylimidazolium-4-carboxylate
CID 479951
1-Methyl-2-(propan-2-yl)-1H-imidazole-5-carbaldehyde
CID 17956783
Imidazo(1,2-a)pyrazine-3-carbaldehyde
CID 13634591
tert-Butyl 4-formyl-1H-imidazole-1-carboxylate
CID 15480636
1-methyl-2-(methylsulfanyl)-1H-imidazole-4-carbaldehyde
CID 21097244
1-propyl-1H-imidazole-5-carbaldehyde
CID 10240870

Frequently Asked Questions

What is the IUPAC name of 3-methylimidazole-4-carbaldehyde?
The IUPAC name of 3-methylimidazole-4-carbaldehyde (CID 573592) is 3-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-methylimidazole-4-carbaldehyde?
The canonical SMILES for 3-methylimidazole-4-carbaldehyde is Cn1cncc1C=O.
What is the InChIKey of 3-methylimidazole-4-carbaldehyde?
The InChIKey is BNYKZFOZWZMEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3.
What are the key properties of 3-methylimidazole-4-carbaldehyde?
3-methylimidazole-4-carbaldehyde has a molecular weight of 110.12 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 573592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).