ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium

C6H10N3O+ — CID 91600899

IUPACethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium
SMILESCC[N+](=O)c1nc[nH]c1C
InChIInChI=1S/C6H10N3O/c1-3-9(10)6-5(2)7-4-8-6/h4H,3H2,1-2H3,(H,7,8)/q+1
InChIKeyJTABALRKVMMIRQ-UHFFFAOYSA-N
MW140.17 g/mol
LogP1.15
Rot. Bonds2

About ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium

ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium (PubChem CID 91600899) has the molecular formula C6H10N3O+ and a molecular weight of 140.17 g/mol. Its IUPAC name is ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium.

Molecular Properties

Compound Nameethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium
PubChem CID91600899
Molecular FormulaC6H10N3O+
Molecular Weight140.17 g/mol
Exact Mass140.08
IUPAC Nameethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium
SMILESCC[N+](=O)c1nc[nH]c1C
InChIInChI=1S/C6H10N3O/c1-3-9(10)6-5(2)7-4-8-6/h4H,3H2,1-2H3,(H,7,8)/q+1
InChIKeyJTABALRKVMMIRQ-UHFFFAOYSA-N
XLogP1.15
TPSA48.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-5-nitroimidazole
CID 86278103
4,5-Dimethyl-1H-imidazole
CID 75306
4,5-Dimethyl-1H-imidazole hydrochloride
CID 15556999
2,4-Dimethyl-5-nitro-1H-imidazole
CID 135554430
4-Amino-5-methylimidazole Dihydrochloride
CID 53408306
5-Methyl-1H-imidazol-4-amine
CID 13016706
Dimethyldihydropurine
CID 67019435
3-Methyl-1h-purine
CID 141439456
4-(fluoromethyl)-5-nitro-1H-imidazole
CID 136402050
5-methyl-N-(trifluoromethyl)-1H-imidazol-4-amine
CID 175024891
Imidazole2ethyl4methyl5nitro
CID 135789804
2-Amino-5-methyl-4H-imidazol-4-one oxime
CID 13012264

Frequently Asked Questions

What is the IUPAC name of ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium?
The IUPAC name of ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium (CID 91600899) is ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium.
What is the SMILES notation for ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium?
The canonical SMILES for ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium is CC[N+](=O)c1nc[nH]c1C.
What is the InChIKey of ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium?
The InChIKey is JTABALRKVMMIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N3O/c1-3-9(10)6-5(2)7-4-8-6/h4H,3H2,1-2H3,(H,7,8)/q+1.
What are the key properties of ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium?
ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium has a molecular weight of 140.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium is sourced from PubChem (CID 91600899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).