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

C6H11N3O3 — CID 135207421

IUPAC2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol
SMILESCN1C=CN(CCO)C1[N+](=O)[O-]
InChIInChI=1S/C6H11N3O3/c1-7-2-3-8(4-5-10)6(7)9(11)12/h2-3,6,10H,4-5H2,1H3
InChIKeyIBOXJWZYLPIBMF-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.74
Rot. Bonds3

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

2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol (PubChem CID 135207421) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol
PubChem CID135207421
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol
SMILESCN1C=CN(CCO)C1[N+](=O)[O-]
InChIInChI=1S/C6H11N3O3/c1-7-2-3-8(4-5-10)6(7)9(11)12/h2-3,6,10H,4-5H2,1H3
InChIKeyIBOXJWZYLPIBMF-UHFFFAOYSA-N
XLogP-0.74
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
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 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol?
The IUPAC name of 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol (CID 135207421) is 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol.
What is the SMILES notation for 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol?
The canonical SMILES for 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol is CN1C=CN(CCO)C1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol?
The InChIKey is IBOXJWZYLPIBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-7-2-3-8(4-5-10)6(7)9(11)12/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol?
2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol has a molecular weight of 173.17 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitro-2H-imidazol-1-yl)ethanol is sourced from PubChem (CID 135207421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).