2-(2-methoxy-5-nitroimidazol-1-yl)ethanol

C6H9N3O4 — CID 25232532

IUPAC2-(2-methoxy-5-nitroimidazol-1-yl)ethanol
SMILESCOc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/C6H9N3O4/c1-13-6-7-4-5(9(11)12)8(6)2-3-10/h4,10H,2-3H2,1H3
InChIKeyCCMSFLOSJSMAKL-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.21
Rot. Bonds4

About 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol

2-(2-methoxy-5-nitroimidazol-1-yl)ethanol (PubChem CID 25232532) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(2-methoxy-5-nitroimidazol-1-yl)ethanol
PubChem CID25232532
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2-(2-methoxy-5-nitroimidazol-1-yl)ethanol
SMILESCOc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/C6H9N3O4/c1-13-6-7-4-5(9(11)12)8(6)2-3-10/h4,10H,2-3H2,1H3
InChIKeyCCMSFLOSJSMAKL-UHFFFAOYSA-N
XLogP-0.21
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol?
The IUPAC name of 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol (CID 25232532) is 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol?
The canonical SMILES for 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol is COc1ncc([N+](=O)[O-])n1CCO.
What is the InChIKey of 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol?
The InChIKey is CCMSFLOSJSMAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-13-6-7-4-5(9(11)12)8(6)2-3-10/h4,10H,2-3H2,1H3.
What are the key properties of 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol?
2-(2-methoxy-5-nitroimidazol-1-yl)ethanol has a molecular weight of 187.16 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 25232532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).