1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride

C7H12ClN3O2 — CID 57350223

IUPAC1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride
SMILESCC(C)C1=NC=C([N+](=O)[O-])[NH+]1C.[Cl-]
InChIInChI=1S/C7H11N3O2.ClH/c1-5(2)7-8-4-6(9(7)3)10(11)12;/h4-5H,1-3H3;1H
InChIKeyHOMIFIGVCCVRIG-UHFFFAOYSA-N
MW205.65 g/mol
LogP-3.35
Rot. Bonds2

About 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride

1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride (PubChem CID 57350223) has the molecular formula C7H12ClN3O2 and a molecular weight of 205.65 g/mol. Its IUPAC name is 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride
PubChem CID57350223
Molecular FormulaC7H12ClN3O2
Molecular Weight205.65 g/mol
Exact Mass205.06
IUPAC Name1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride
SMILESCC(C)C1=NC=C([N+](=O)[O-])[NH+]1C.[Cl-]
InChIInChI=1S/C7H11N3O2.ClH/c1-5(2)7-8-4-6(9(7)3)10(11)12;/h4-5H,1-3H3;1H
InChIKeyHOMIFIGVCCVRIG-UHFFFAOYSA-N
XLogP-3.35
TPSA59.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.65
LogP ≤ 5-3.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062902

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride?
The IUPAC name of 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride (CID 57350223) is 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride is CC(C)C1=NC=C([N+](=O)[O-])[NH+]1C.[Cl-].
What is the InChIKey of 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride?
The InChIKey is HOMIFIGVCCVRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.ClH/c1-5(2)7-8-4-6(9(7)3)10(11)12;/h4-5H,1-3H3;1H.
What are the key properties of 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride?
1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride has a molecular weight of 205.65 g/mol, XLogP of -3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 57350223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).