5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole

C13H15N3O2 — CID 90705993

IUPAC5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
SMILESCC(C)(C)c1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C13H15N3O2/c1-13(2,3)11-8-14-12(15-11)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,14,15)
InChIKeyGMOVLPKFJICWJE-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.28
Rot. Bonds2

About 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole

5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole (PubChem CID 90705993) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole.

Molecular Properties

Compound Name5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
PubChem CID90705993
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
SMILESCC(C)(C)c1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C13H15N3O2/c1-13(2,3)11-8-14-12(15-11)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,14,15)
InChIKeyGMOVLPKFJICWJE-UHFFFAOYSA-N
XLogP3.28
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole 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-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463622
2-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
CID 113452714
5-[(4-nitrophenyl)methyl]-2-phenyl-1H-imidazole
CID 24754446
[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69039473
5-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
CID 61394671
2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 82298468
5-methoxy-2-(4-nitrophenyl)-1,3-oxazole
CID 11252973
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
2-(4-tert-butylphenyl)-5-methyl-1H-imidazole
CID 44512575

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole?
The IUPAC name of 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole (CID 90705993) is 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole.
What is the SMILES notation for 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole?
The canonical SMILES for 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole is CC(C)(C)c1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole?
The InChIKey is GMOVLPKFJICWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2,3)11-8-14-12(15-11)9-4-6-10(7-5-9)16(17)18/h4-8H,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole?
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole has a molecular weight of 245.28 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole is sourced from PubChem (CID 90705993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).