1-methyl-5-nitro-2-propan-2-ylimidazole

C7H11N3O2 — CID 26951

IUPAC1-methyl-5-nitro-2-propan-2-ylimidazole
SMILESCC(C)c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
InChIKeyNTAFJUSDNOSFFY-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.45
Rot. Bonds2

About 1-methyl-5-nitro-2-propan-2-ylimidazole

1-methyl-5-nitro-2-propan-2-ylimidazole (PubChem CID 26951) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-methyl-5-nitro-2-propan-2-ylimidazole.

Molecular Properties

Compound Name1-methyl-5-nitro-2-propan-2-ylimidazole
PubChem CID26951
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-methyl-5-nitro-2-propan-2-ylimidazole
SMILESCC(C)c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
InChIKeyNTAFJUSDNOSFFY-UHFFFAOYSA-N
XLogP1.45
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.45
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-methyl-5-nitro-2-propan-2-ylimidazole?
The IUPAC name of 1-methyl-5-nitro-2-propan-2-ylimidazole (CID 26951) is 1-methyl-5-nitro-2-propan-2-ylimidazole.
What is the SMILES notation for 1-methyl-5-nitro-2-propan-2-ylimidazole?
The canonical SMILES for 1-methyl-5-nitro-2-propan-2-ylimidazole is CC(C)c1ncc([N+](=O)[O-])n1C.
What is the InChIKey of 1-methyl-5-nitro-2-propan-2-ylimidazole?
The InChIKey is NTAFJUSDNOSFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3.
What are the key properties of 1-methyl-5-nitro-2-propan-2-ylimidazole?
1-methyl-5-nitro-2-propan-2-ylimidazole has a molecular weight of 169.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-2-propan-2-ylimidazole is sourced from PubChem (CID 26951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).