2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde

C6H8N2O2 — CID 123177948

IUPAC2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde
SMILESCn1cc(CC=O)[nH]c1=O
InChIInChI=1S/C6H8N2O2/c1-8-4-5(2-3-9)7-6(8)10/h3-4H,2H2,1H3,(H,7,10)
InChIKeyNJFWHEXLXWMGGT-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.55
Rot. Bonds2

About 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde

2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde (PubChem CID 123177948) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde
PubChem CID123177948
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde
SMILESCn1cc(CC=O)[nH]c1=O
InChIInChI=1S/C6H8N2O2/c1-8-4-5(2-3-9)7-6(8)10/h3-4H,2H2,1H3,(H,7,10)
InChIKeyNJFWHEXLXWMGGT-UHFFFAOYSA-N
XLogP-0.55
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-2-(2-oxo-2,3-dihydro-1H-imidazol-4-yl)acetamide
CID 45120547
N,N-Dimethyl-2-(2-oxo-2,3-dihydro-1H-imidazol-4-yl)acetamide
CID 45120610
2-(5-ethyl-2-oxo-1H-imidazol-3-yl)acetaldehyde
CID 82416692
2-(5-methyl-2-oxo-1H-imidazol-3-yl)acetaldehyde
CID 82418270
2-(1,3-Dimethyl-2-oxoimidazol-4-yl)acetaldehyde
CID 112711899
2-(3-methyl-2-oxo-1H-imidazol-4-yl)-N-(2-oxoethyl)acetamide
CID 144562086

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde (CID 123177948) is 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde is Cn1cc(CC=O)[nH]c1=O.
What is the InChIKey of 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde?
The InChIKey is NJFWHEXLXWMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-8-4-5(2-3-9)7-6(8)10/h3-4H,2H2,1H3,(H,7,10).
What are the key properties of 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde?
2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde has a molecular weight of 140.14 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxo-1H-imidazol-5-yl)acetaldehyde is sourced from PubChem (CID 123177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).