ethane;1-methyl-5-nitroimidazole

C6H11N3O2 — CID 91075194

IUPACethane;1-methyl-5-nitroimidazole
SMILESCC.Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2.C2H6/c1-6-3-5-2-4(6)7(8)9;1-2/h2-3H,1H3;1-2H3
InChIKeyUZUJXOWQEJIVEM-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.35
Rot. Bonds1

About ethane;1-methyl-5-nitroimidazole

ethane;1-methyl-5-nitroimidazole (PubChem CID 91075194) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethane;1-methyl-5-nitroimidazole.

Molecular Properties

Compound Nameethane;1-methyl-5-nitroimidazole
PubChem CID91075194
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Nameethane;1-methyl-5-nitroimidazole
SMILESCC.Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2.C2H6/c1-6-3-5-2-4(6)7(8)9;1-2/h2-3H,1H3;1-2H3
InChIKeyUZUJXOWQEJIVEM-UHFFFAOYSA-N
XLogP1.35
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4-dimethylimidazole;1-methyl-5-nitroimidazole
CID 158359273
4-(5-nitroimidazol-1-yl)butan-2-one
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CID 154146671
2-(5-nitroimidazol-1-yl)ethyl pentanoate
CID 154144049
2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
CID 25032783
5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid
CID 21439323
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 63000950
1-(1-methyl-5-nitropyrazol-3-yl)ethanone
CID 82412966
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
CID 67450147
(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11334101
1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
CID 77113060

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-nitroimidazole?
The IUPAC name of ethane;1-methyl-5-nitroimidazole (CID 91075194) is ethane;1-methyl-5-nitroimidazole.
What is the SMILES notation for ethane;1-methyl-5-nitroimidazole?
The canonical SMILES for ethane;1-methyl-5-nitroimidazole is CC.Cn1cncc1[N+](=O)[O-].
What is the InChIKey of ethane;1-methyl-5-nitroimidazole?
The InChIKey is UZUJXOWQEJIVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2.C2H6/c1-6-3-5-2-4(6)7(8)9;1-2/h2-3H,1H3;1-2H3.
What are the key properties of ethane;1-methyl-5-nitroimidazole?
ethane;1-methyl-5-nitroimidazole has a molecular weight of 157.17 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-nitroimidazole is sourced from PubChem (CID 91075194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).