3-methyl-2-oxo-1H-imidazole-5-carbaldehyde

C5H6N2O2 — CID 148647274

IUPAC3-methyl-2-oxo-1H-imidazole-5-carbaldehyde
SMILESCn1cc(C=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2/c1-7-2-4(3-8)6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyNLFBHFPLOSUOBS-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.47
Rot. Bonds1

About 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde

3-methyl-2-oxo-1H-imidazole-5-carbaldehyde (PubChem CID 148647274) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxo-1H-imidazole-5-carbaldehyde
PubChem CID148647274
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-methyl-2-oxo-1H-imidazole-5-carbaldehyde
SMILESCn1cc(C=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2/c1-7-2-4(3-8)6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyNLFBHFPLOSUOBS-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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Related Compounds

2-Oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 2724951
3-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 45087282
3-methyl-2H-imidazole-1,2,4-tricarbaldehyde
CID 57189768
2,3-Dimethyl-1,2-dihydroimidazole-5-carbaldehyde
CID 88240919
2,2-Dimethyl-1,3-dihydroimidazole-4-carbaldehyde
CID 88970928
2-methyl-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 88971063
2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 139752034
3-Methyl-1,2-dihydroimidazole-4-carbaldehyde
CID 143200931
(5-Formyl-1,2-dihydroimidazol-3-yl)thallium
CID 149316104
3-Ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde
CID 163538186
N-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]formamide
CID 55286265
2-oxo-3-propan-2-yl-1H-imidazole-4-carbaldehyde
CID 82416667

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde?
The IUPAC name of 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde (CID 148647274) is 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde is Cn1cc(C=O)[nH]c1=O.
What is the InChIKey of 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde?
The InChIKey is NLFBHFPLOSUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-2-4(3-8)6-5(7)9/h2-3H,1H3,(H,6,9).
What are the key properties of 3-methyl-2-oxo-1H-imidazole-5-carbaldehyde?
3-methyl-2-oxo-1H-imidazole-5-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-5-carbaldehyde is sourced from PubChem (CID 148647274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).