2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol

C7H13N3O4 — CID 150151907

IUPAC2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol
SMILESCOC1([N+](=O)[O-])NC(C)=CN1CCO
InChIInChI=1S/C7H13N3O4/c1-6-5-9(3-4-11)7(8-6,14-2)10(12)13/h5,8,11H,3-4H2,1-2H3
InChIKeyFFKNWWHANWVJTK-UHFFFAOYSA-N
MW203.20 g/mol
LogP-0.72
Rot. Bonds4

About 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol

2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol (PubChem CID 150151907) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol
PubChem CID150151907
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol
SMILESCOC1([N+](=O)[O-])NC(C)=CN1CCO
InChIInChI=1S/C7H13N3O4/c1-6-5-9(3-4-11)7(8-6,14-2)10(12)13/h5,8,11H,3-4H2,1-2H3
InChIKeyFFKNWWHANWVJTK-UHFFFAOYSA-N
XLogP-0.72
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-Methyl-2-nitro-1,2-dihydroimidazol-4-yl)methanol
CID 118983485

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol?
The IUPAC name of 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol (CID 150151907) is 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol.
What is the SMILES notation for 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol?
The canonical SMILES for 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol is COC1([N+](=O)[O-])NC(C)=CN1CCO.
What is the InChIKey of 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol?
The InChIKey is FFKNWWHANWVJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-6-5-9(3-4-11)7(8-6,14-2)10(12)13/h5,8,11H,3-4H2,1-2H3.
What are the key properties of 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol?
2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol has a molecular weight of 203.20 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methyl-2-nitro-1H-imidazol-3-yl)ethanol is sourced from PubChem (CID 150151907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).