1-[(4-methoxy-3-nitrophenyl)methyl]imidazole

C11H11N3O3 — CID 741337

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]imidazole
SMILESCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-17-11-3-2-9(6-10(11)14(15)16)7-13-5-4-12-8-13/h2-6,8H,7H2,1H3
InChIKeyUVPLMRZBQGZRDD-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.85
Rot. Bonds4

About 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole

1-[(4-methoxy-3-nitrophenyl)methyl]imidazole (PubChem CID 741337) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]imidazole
PubChem CID741337
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]imidazole
SMILESCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-17-11-3-2-9(6-10(11)14(15)16)7-13-5-4-12-8-13/h2-6,8H,7H2,1H3
InChIKeyUVPLMRZBQGZRDD-UHFFFAOYSA-N
XLogP1.85
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole (CID 741337) is 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole is COc1ccc(Cn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole?
The InChIKey is UVPLMRZBQGZRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-17-11-3-2-9(6-10(11)14(15)16)7-13-5-4-12-8-13/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole?
1-[(4-methoxy-3-nitrophenyl)methyl]imidazole has a molecular weight of 233.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]imidazole is sourced from PubChem (CID 741337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).