3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole

C17H15N3O4 — CID 142953107

IUPAC3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole
SMILESCc1cccc(C(=O)O)c1.O=[N+]([O-])c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C9H7N3O2.C8H8O2/c13-12(14)8-3-1-7(2-4-8)9-10-5-6-11-9;1-6-3-2-4-7(5-6)8(9)10/h1-6H,(H,10,11);2-5H,1H3,(H,9,10)
InChIKeyVHCJFAHPGGCKGO-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.68
Rot. Bonds3

About 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole

3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole (PubChem CID 142953107) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole.

Molecular Properties

Compound Name3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole
PubChem CID142953107
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole
SMILESCc1cccc(C(=O)O)c1.O=[N+]([O-])c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C9H7N3O2.C8H8O2/c13-12(14)8-3-1-7(2-4-8)9-10-5-6-11-9;1-6-3-2-4-7(5-6)8(9)10/h1-6H,(H,10,11);2-5H,1H3,(H,9,10)
InChIKeyVHCJFAHPGGCKGO-UHFFFAOYSA-N
XLogP3.68
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylbenzoic acid;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

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole?
The IUPAC name of 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole (CID 142953107) is 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole.
What is the SMILES notation for 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole?
The canonical SMILES for 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole is Cc1cccc(C(=O)O)c1.O=[N+]([O-])c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole?
The InChIKey is VHCJFAHPGGCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2.C8H8O2/c13-12(14)8-3-1-7(2-4-8)9-10-5-6-11-9;1-6-3-2-4-7(5-6)8(9)10/h1-6H,(H,10,11);2-5H,1H3,(H,9,10).
What are the key properties of 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole?
3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole has a molecular weight of 325.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole is sourced from PubChem (CID 142953107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).