2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol

C13H15N3O3 — CID 2810383

IUPAC2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H15N3O3/c1-9-3-5-11(6-4-9)12(17)7-15-8-13(16(18)19)14-10(15)2/h3-6,8,12,17H,7H2,1-2H3
InChIKeyVTYWQETZODSMOJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.14
Rot. Bonds4

About 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol

2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol (PubChem CID 2810383) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol
PubChem CID2810383
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H15N3O3/c1-9-3-5-11(6-4-9)12(17)7-15-8-13(16(18)19)14-10(15)2/h3-6,8,12,17H,7H2,1-2H3
InChIKeyVTYWQETZODSMOJ-UHFFFAOYSA-N
XLogP2.14
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.14
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'}

Analyze 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)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

alpha-(4-(2-Phenylethyl)phenyl)-1H-imidazole-1-ethanol
CID 53626
{4-[(1H-Imidazol-1-yl)methyl]phenyl}methanol
CID 15594569
2-(1H-imidazol-1-yl)-1-phenylethanol
CID 32239
Denzimol hydrochloride
CID 53625
(1-methyl-1H-imidazol-2-yl)(phenyl)methanol
CID 2859379
1-(2-(Diphenylmethoxy)ethyl)-2-methyl-5-nitroimidazole
CID 476882
2-Methyl-1-[2-[m-tolyl(phenyl)methoxy]ethyl]-5-nitro-imidazole
CID 492015
1-(4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)ethan-1-ol
CID 2728483
1-(4-chlorophenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)ethan-1-ol
CID 2728518
(5-chloro-1-methyl-1H-imidazol-2-yl)(phenyl)methanol
CID 650470
1-(4-Bromophenyl)-2-(1-methyl-5-nitroimidazol-2-yl)ethane-1,2-diol
CID 44186540
1-(1-Methyl-5-nitroimidazol-2-yl)-2-(4-methylphenyl)ethane-1,2-diol
CID 44186634

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol (CID 2810383) is 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol?
The InChIKey is VTYWQETZODSMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-3-5-11(6-4-9)12(17)7-15-8-13(16(18)19)14-10(15)2/h3-6,8,12,17H,7H2,1-2H3.
What are the key properties of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol?
2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol has a molecular weight of 261.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 2810383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).