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

C6H9N3O3 — CID 4173

💊View drug profile → metronidazole
IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChIKeyVAOCPAMSLUNLGC-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.09
Rot. Bonds3

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

2-(2-methyl-5-nitroimidazol-1-yl)ethanol (PubChem CID 4173) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol
PubChem CID4173
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChIKeyVAOCPAMSLUNLGC-UHFFFAOYSA-N
XLogP0.09
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.09
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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Related Compounds

Ornidazole
CID 28061
Secnidazole
CID 71815
Nimorazole
CID 23009
Ipronidazole
CID 26951
Dimetridazole
CID 3090
Bamnidazole
CID 71407
1-Methyl-5-nitroimidazole
CID 18210
Fluoromisonidazole
CID 92242
1-Methyl-4-nitroimidazole
CID 18209
2-Methyl-5-nitroimidazole-1-acetic acid
CID 115249
Hydroxymetronidazole
CID 121858
Morinidazole
CID 11644726

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol (CID 4173) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol is Cc1ncc([N+](=O)[O-])n1CCO.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The InChIKey is VAOCPAMSLUNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
2-(2-methyl-5-nitroimidazol-1-yl)ethanol has a molecular weight of 171.16 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol is sourced from PubChem (CID 4173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).