ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole

C14H19N3O3 — CID 159069225

IUPACethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
SMILESCC.Cc1ncc([N+](=O)[O-])n1CCOc1ccccc1
InChIInChI=1S/C12H13N3O3.C2H6/c1-10-13-9-12(15(16)17)14(10)7-8-18-11-5-3-2-4-6-11;1-2/h2-6,9H,7-8H2,1H3;1-2H3
InChIKeyJZKZQWSQCNDEJO-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.20
Rot. Bonds5

About ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole

ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole (PubChem CID 159069225) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole.

Molecular Properties

Compound Nameethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
PubChem CID159069225
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
SMILESCC.Cc1ncc([N+](=O)[O-])n1CCOc1ccccc1
InChIInChI=1S/C12H13N3O3.C2H6/c1-10-13-9-12(15(16)17)14(10)7-8-18-11-5-3-2-4-6-11;1-2/h2-6,9H,7-8H2,1H3;1-2H3
InChIKeyJZKZQWSQCNDEJO-UHFFFAOYSA-N
XLogP3.20
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline
CID 155522444
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid
CID 81439587
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
3-(benzenesulfonyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
CID 44561902
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-1,2,5-oxadiazole
CID 685138
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole
CID 5279016
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole?
The IUPAC name of ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole (CID 159069225) is ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole.
What is the SMILES notation for ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole?
The canonical SMILES for ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole is CC.Cc1ncc([N+](=O)[O-])n1CCOc1ccccc1.
What is the InChIKey of ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole?
The InChIKey is JZKZQWSQCNDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C2H6/c1-10-13-9-12(15(16)17)14(10)7-8-18-11-5-3-2-4-6-11;1-2/h2-6,9H,7-8H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole?
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole has a molecular weight of 277.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole is sourced from PubChem (CID 159069225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).