ethane;1-ethyl-2-methoxy-4-nitroimidazole

C8H15N3O3 — CID 143043465

IUPACethane;1-ethyl-2-methoxy-4-nitroimidazole
SMILESCC.CCn1cc([N+](=O)[O-])nc1OC
InChIInChI=1S/C6H9N3O3.C2H6/c1-3-8-4-5(9(10)11)7-6(8)12-2;1-2/h4H,3H2,1-2H3;1-2H3
InChIKeyUYHGKQFSORCFFV-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.85
Rot. Bonds3

About ethane;1-ethyl-2-methoxy-4-nitroimidazole

ethane;1-ethyl-2-methoxy-4-nitroimidazole (PubChem CID 143043465) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is ethane;1-ethyl-2-methoxy-4-nitroimidazole.

Molecular Properties

Compound Nameethane;1-ethyl-2-methoxy-4-nitroimidazole
PubChem CID143043465
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Nameethane;1-ethyl-2-methoxy-4-nitroimidazole
SMILESCC.CCn1cc([N+](=O)[O-])nc1OC
InChIInChI=1S/C6H9N3O3.C2H6/c1-3-8-4-5(9(10)11)7-6(8)12-2;1-2/h4H,3H2,1-2H3;1-2H3
InChIKeyUYHGKQFSORCFFV-UHFFFAOYSA-N
XLogP1.85
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-methoxy-4-nitroimidazole?
The IUPAC name of ethane;1-ethyl-2-methoxy-4-nitroimidazole (CID 143043465) is ethane;1-ethyl-2-methoxy-4-nitroimidazole.
What is the SMILES notation for ethane;1-ethyl-2-methoxy-4-nitroimidazole?
The canonical SMILES for ethane;1-ethyl-2-methoxy-4-nitroimidazole is CC.CCn1cc([N+](=O)[O-])nc1OC.
What is the InChIKey of ethane;1-ethyl-2-methoxy-4-nitroimidazole?
The InChIKey is UYHGKQFSORCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.C2H6/c1-3-8-4-5(9(10)11)7-6(8)12-2;1-2/h4H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-2-methoxy-4-nitroimidazole?
ethane;1-ethyl-2-methoxy-4-nitroimidazole has a molecular weight of 201.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-methoxy-4-nitroimidazole is sourced from PubChem (CID 143043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).