3-methyl-2-oxo-1H-imidazole-4-carbaldehyde

C5H6N2O2 — CID 45087282

IUPAC3-methyl-2-oxo-1H-imidazole-4-carbaldehyde
SMILESCn1c(C=O)c[nH]c1=O
InChIInChI=1S/C5H6N2O2/c1-7-4(3-8)2-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyLPHSMVIFRNPKCM-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.47
Rot. Bonds1

About 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde

3-methyl-2-oxo-1H-imidazole-4-carbaldehyde (PubChem CID 45087282) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxo-1H-imidazole-4-carbaldehyde
PubChem CID45087282
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-methyl-2-oxo-1H-imidazole-4-carbaldehyde
SMILESCn1c(C=O)c[nH]c1=O
InChIInChI=1S/C5H6N2O2/c1-7-4(3-8)2-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyLPHSMVIFRNPKCM-UHFFFAOYSA-N
XLogP-0.47
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
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 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde (CID 45087282) is 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde is Cn1c(C=O)c[nH]c1=O.
What is the InChIKey of 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde?
The InChIKey is LPHSMVIFRNPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-4(3-8)2-6-5(7)9/h2-3H,1H3,(H,6,9).
What are the key properties of 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde?
3-methyl-2-oxo-1H-imidazole-4-carbaldehyde has a molecular weight of 126.11 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 45087282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).