(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate

C17H13N3O5 — CID 51149619

IUPAC(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
SMILESCOc1ccccc1OC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5/c1-24-15-4-2-3-5-16(15)25-17(21)12-6-7-13(14(10-12)20(22)23)19-9-8-18-11-19/h2-11H,1H3
InChIKeyVEBSDTORIOLYME-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.01
Rot. Bonds5

About (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate

(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate (PubChem CID 51149619) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
PubChem CID51149619
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
SMILESCOc1ccccc1OC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5/c1-24-15-4-2-3-5-16(15)25-17(21)12-6-7-13(14(10-12)20(22)23)19-9-8-18-11-19/h2-11H,1H3
InChIKeyVEBSDTORIOLYME-UHFFFAOYSA-N
XLogP3.01
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate 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-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone
CID 6532700
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 51218348
1-(2-methoxy-4-nitrophenyl)imidazole
CID 22459644
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 51337340

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate?
The IUPAC name of (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate (CID 51149619) is (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate.
What is the SMILES notation for (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate?
The canonical SMILES for (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate is COc1ccccc1OC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate?
The InChIKey is VEBSDTORIOLYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-24-15-4-2-3-5-16(15)25-17(21)12-6-7-13(14(10-12)20(22)23)19-9-8-18-11-19/h2-11H,1H3.
What are the key properties of (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate?
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate has a molecular weight of 339.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate is sourced from PubChem (CID 51149619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).