2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol

C17H15N3O3 — CID 82560037

IUPAC2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(Cc2nccn2Cc2ccccc2O)cc1
InChIInChI=1S/C17H15N3O3/c21-16-4-2-1-3-14(16)12-19-10-9-18-17(19)11-13-5-7-15(8-6-13)20(22)23/h1-10,21H,11-12H2
InChIKeyHTOICHQYYJJRJA-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.14
Rot. Bonds5

About 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol

2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol (PubChem CID 82560037) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
PubChem CID82560037
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(Cc2nccn2Cc2ccccc2O)cc1
InChIInChI=1S/C17H15N3O3/c21-16-4-2-1-3-14(16)12-19-10-9-18-17(19)11-13-5-7-15(8-6-13)20(22)23/h1-10,21H,11-12H2
InChIKeyHTOICHQYYJJRJA-UHFFFAOYSA-N
XLogP3.14
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol 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-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
CID 82558035
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-[[2-[(1-methylimidazol-2-yl)methyl]imidazol-1-yl]methyl]phenol
CID 82560146
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
[1-[(2-fluoro-4-nitrophenyl)methyl]imidazol-2-yl]methanol
CID 166178500
2-[[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561546
2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560231
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol?
The IUPAC name of 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol (CID 82560037) is 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol is O=[N+]([O-])c1ccc(Cc2nccn2Cc2ccccc2O)cc1.
What is the InChIKey of 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol?
The InChIKey is HTOICHQYYJJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-16-4-2-1-3-14(16)12-19-10-9-18-17(19)11-13-5-7-15(8-6-13)20(22)23/h1-10,21H,11-12H2.
What are the key properties of 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol?
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol has a molecular weight of 309.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 82560037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).