2-methyl-4-nitro-1-propan-2-ylimidazole

C7H11N3O2 — CID 2775077

IUPAC2-methyl-4-nitro-1-propan-2-ylimidazole
SMILESCc1nc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C7H11N3O2/c1-5(2)9-4-7(10(11)12)8-6(9)3/h4-5H,1-3H3
InChIKeyVMJLLYLWZBSRIP-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.68
Rot. Bonds2

About 2-methyl-4-nitro-1-propan-2-ylimidazole

2-methyl-4-nitro-1-propan-2-ylimidazole (PubChem CID 2775077) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-propan-2-ylimidazole.

Molecular Properties

Compound Name2-methyl-4-nitro-1-propan-2-ylimidazole
PubChem CID2775077
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-methyl-4-nitro-1-propan-2-ylimidazole
SMILESCc1nc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C7H11N3O2/c1-5(2)9-4-7(10(11)12)8-6(9)3/h4-5H,1-3H3
InChIKeyVMJLLYLWZBSRIP-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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 2-methyl-4-nitro-1-propan-2-ylimidazole?
The IUPAC name of 2-methyl-4-nitro-1-propan-2-ylimidazole (CID 2775077) is 2-methyl-4-nitro-1-propan-2-ylimidazole.
What is the SMILES notation for 2-methyl-4-nitro-1-propan-2-ylimidazole?
The canonical SMILES for 2-methyl-4-nitro-1-propan-2-ylimidazole is Cc1nc([N+](=O)[O-])cn1C(C)C.
What is the InChIKey of 2-methyl-4-nitro-1-propan-2-ylimidazole?
The InChIKey is VMJLLYLWZBSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)9-4-7(10(11)12)8-6(9)3/h4-5H,1-3H3.
What are the key properties of 2-methyl-4-nitro-1-propan-2-ylimidazole?
2-methyl-4-nitro-1-propan-2-ylimidazole has a molecular weight of 169.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-propan-2-ylimidazole is sourced from PubChem (CID 2775077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).