1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride

C11H20ClN3O3 — CID 14868944

About 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride

1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride (PubChem CID 14868944) has the molecular formula C11H20ClN3O3 and a molecular weight of 277.75 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride
• PubChem CID: 14868944
• Molecular Formula: C11H20ClN3O3
• Molecular Weight: 277.75 g/mol
• Exact Mass: 277.12
• IUPAC Name: 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride
• SMILES: Cc1n(COC(C)C(C)(C)[N+](=O)[O-])cc[n+]1C.[Cl-]
• InChI: InChI=1S/C11H20N3O3.ClH/c1-9(11(3,4)14(15)16)17-8-13-7-6-12(5)10(13)2;/h6-7,9H,8H2,1-5H3;1H/q+1;/p-1
• InChIKey: CPBMDDSTYSRACX-UHFFFAOYSA-M
• XLogP: -1.96
• TPSA: 61.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.75
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride?

The IUPAC name of 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride (CID 14868944) is 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride.

What is the SMILES notation for 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride?

The canonical SMILES for 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride is Cc1n(COC(C)C(C)(C)[N+](=O)[O-])cc[n+]1C.[Cl-].

What is the InChIKey of 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride?

The InChIKey is CPBMDDSTYSRACX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N3O3.ClH/c1-9(11(3,4)14(15)16)17-8-13-7-6-12(5)10(13)2;/h6-7,9H,8H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride?

1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride has a molecular weight of 277.75 g/mol, XLogP of -1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-[(3-methyl-3-nitrobutan-2-yl)oxymethyl]imidazol-1-ium chloride is sourced from PubChem (CID 14868944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).