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

C18H27N9O9 — CID 87813191

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCc1ncc([N+](=O)[O-])n1CCO.Cc1ncc([N+](=O)[O-])n1CCO.Cc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/3C6H9N3O3/c3*1-5-7-4-6(9(11)12)8(5)2-3-10/h3*4,10H,2-3H2,1H3
InChIKeyKGFNYAGBYRAOHD-UHFFFAOYSA-N
MW513.47 g/mol
LogP0.28
Rot. Bonds9

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

2-(2-methyl-5-nitroimidazol-1-yl)ethanol (PubChem CID 87813191) has the molecular formula C18H27N9O9 and a molecular weight of 513.47 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 CID87813191
Molecular FormulaC18H27N9O9
Molecular Weight513.47 g/mol
Exact Mass513.19
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILESCc1ncc([N+](=O)[O-])n1CCO.Cc1ncc([N+](=O)[O-])n1CCO.Cc1ncc([N+](=O)[O-])n1CCO
InChIInChI=1S/3C6H9N3O3/c3*1-5-7-4-6(9(11)12)8(5)2-3-10/h3*4,10H,2-3H2,1H3
InChIKeyKGFNYAGBYRAOHD-UHFFFAOYSA-N
XLogP0.28
TPSA243.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
CID 174870539
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
CID 162159619
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485882

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 87813191) 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.Cc1ncc([N+](=O)[O-])n1CCO.Cc1ncc([N+](=O)[O-])n1CCO.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol?
The InChIKey is KGFNYAGBYRAOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H9N3O3/c3*1-5-7-4-6(9(11)12)8(5)2-3-10/h3*4,10H,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 513.47 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 15 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 87813191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).