ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate

C13H13N3O5 — CID 45157067

IUPACethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)11-8(2)14-12(15(11)18)9-4-6-10(7-5-9)16(19)20/h4-7,18H,3H2,1-2H3
InChIKeyQDIWFKDBMZGHNJ-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate

ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate (PubChem CID 45157067) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
PubChem CID45157067
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)11-8(2)14-12(15(11)18)9-4-6-10(7-5-9)16(19)20/h4-7,18H,3H2,1-2H3
InChIKeyQDIWFKDBMZGHNJ-UHFFFAOYSA-N
XLogP2.18
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate 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

ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate (CID 45157067) is ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2ccc([N+](=O)[O-])cc2)n1O.
What is the InChIKey of ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate?
The InChIKey is QDIWFKDBMZGHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-21-13(17)11-8(2)14-12(15(11)18)9-4-6-10(7-5-9)16(19)20/h4-7,18H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate?
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 45157067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).