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

C12H13N3O3 — CID 720506

IUPAC1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole
SMILESCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-2-18-12-4-3-10(7-11(12)15(16)17)8-14-6-5-13-9-14/h3-7,9H,2,8H2,1H3
InChIKeyVWJRFASAMZIYPI-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.24
Rot. Bonds5

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

1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole (PubChem CID 720506) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole
PubChem CID720506
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole
SMILESCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c1-2-18-12-4-3-10(7-11(12)15(16)17)8-14-6-5-13-9-14/h3-7,9H,2,8H2,1H3
InChIKeyVWJRFASAMZIYPI-UHFFFAOYSA-N
XLogP2.24
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.24
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-ethoxy-3-nitrophenyl)methyl]imidazole?
The IUPAC name of 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole (CID 720506) is 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole.
What is the SMILES notation for 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
The canonical SMILES for 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole is CCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
The InChIKey is VWJRFASAMZIYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12-4-3-10(7-11(12)15(16)17)8-14-6-5-13-9-14/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole has a molecular weight of 247.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole is sourced from PubChem (CID 720506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).