2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole

C13H15N3O3 — CID 5279051

IUPAC2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOCc1ccccc1
InChIInChI=1S/C13H15N3O3/c1-11-14-9-13(16(17)18)15(11)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyGNYLCTXUMRGGDT-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.32
Rot. Bonds6

About 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole

2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole (PubChem CID 5279051) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole
PubChem CID5279051
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOCc1ccccc1
InChIInChI=1S/C13H15N3O3/c1-11-14-9-13(16(17)18)15(11)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyGNYLCTXUMRGGDT-UHFFFAOYSA-N
XLogP2.32
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole?
The IUPAC name of 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole (CID 5279051) is 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole.
What is the SMILES notation for 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole?
The canonical SMILES for 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole is Cc1ncc([N+](=O)[O-])n1CCOCc1ccccc1.
What is the InChIKey of 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole?
The InChIKey is GNYLCTXUMRGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-11-14-9-13(16(17)18)15(11)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole?
2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole has a molecular weight of 261.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole is sourced from PubChem (CID 5279051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).