2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol

C8H13N3O4 — CID 86197619

IUPAC2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol
SMILESCc1nc(CCO)c([N+](=O)[O-])n1CCO
InChIInChI=1S/C8H13N3O4/c1-6-9-7(2-4-12)8(11(14)15)10(6)3-5-13/h12-13H,2-5H2,1H3
InChIKeyTZHRNQQXIQWRBR-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.37
Rot. Bonds5

About 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol

2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol (PubChem CID 86197619) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol
PubChem CID86197619
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol
SMILESCc1nc(CCO)c([N+](=O)[O-])n1CCO
InChIInChI=1S/C8H13N3O4/c1-6-9-7(2-4-12)8(11(14)15)10(6)3-5-13/h12-13H,2-5H2,1H3
InChIKeyTZHRNQQXIQWRBR-UHFFFAOYSA-N
XLogP-0.37
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
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-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol?
The IUPAC name of 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol (CID 86197619) is 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol is Cc1nc(CCO)c([N+](=O)[O-])n1CCO.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol?
The InChIKey is TZHRNQQXIQWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-6-9-7(2-4-12)8(11(14)15)10(6)3-5-13/h12-13H,2-5H2,1H3.
What are the key properties of 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol?
2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol has a molecular weight of 215.21 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-2-methyl-5-nitroimidazol-4-yl]ethanol is sourced from PubChem (CID 86197619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).