4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide

C17H14N4O4 — CID 5177926

IUPAC4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-25-16-5-3-2-4-13(16)19-17(22)12-6-7-14(15(10-12)21(23)24)20-9-8-18-11-20/h2-11H,1H3,(H,19,22)
InChIKeyAKAZCVFALSCQNF-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.04
Rot. Bonds5

About 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide

4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide (PubChem CID 5177926) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide
PubChem CID5177926
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-25-16-5-3-2-4-13(16)19-17(22)12-6-7-14(15(10-12)21(23)24)20-9-8-18-11-20/h2-11H,1H3,(H,19,22)
InChIKeyAKAZCVFALSCQNF-UHFFFAOYSA-N
XLogP3.04
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide (CID 5177926) is 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide is COc1ccccc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is AKAZCVFALSCQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-16-5-3-2-4-13(16)19-17(22)12-6-7-14(15(10-12)21(23)24)20-9-8-18-11-20/h2-11H,1H3,(H,19,22).
What are the key properties of 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide?
4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-(2-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 5177926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).