1-benzyl-2-methyl-5-nitroimidazole

C11H11N3O2 — CID 1080100

IUPAC1-benzyl-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-9-12-7-11(14(15)16)13(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyVJESCIYRNWUDFT-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.15
Rot. Bonds3

About 1-benzyl-2-methyl-5-nitroimidazole

1-benzyl-2-methyl-5-nitroimidazole (PubChem CID 1080100) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-benzyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-benzyl-2-methyl-5-nitroimidazole
PubChem CID1080100
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-benzyl-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-9-12-7-11(14(15)16)13(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyVJESCIYRNWUDFT-UHFFFAOYSA-N
XLogP2.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-benzyl-2-methyl-5-nitroimidazole (CID 1080100) is 1-benzyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-benzyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-benzyl-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-5-nitroimidazole?
The InChIKey is VJESCIYRNWUDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9-12-7-11(14(15)16)13(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 1-benzyl-2-methyl-5-nitroimidazole?
1-benzyl-2-methyl-5-nitroimidazole has a molecular weight of 217.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 1080100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).