5-nitro-4-propan-2-yl-1H-imidazole

C6H9N3O2 — CID 135743686

IUPAC5-nitro-4-propan-2-yl-1H-imidazole
SMILESCC(C)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2/c1-4(2)5-6(9(10)11)8-3-7-5/h3-4H,1-2H3,(H,7,8)
InChIKeyVWNPXPWVFGVTKF-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.44
Rot. Bonds2

About 5-nitro-4-propan-2-yl-1H-imidazole

5-nitro-4-propan-2-yl-1H-imidazole (PubChem CID 135743686) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 5-nitro-4-propan-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-nitro-4-propan-2-yl-1H-imidazole
PubChem CID135743686
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name5-nitro-4-propan-2-yl-1H-imidazole
SMILESCC(C)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2/c1-4(2)5-6(9(10)11)8-3-7-5/h3-4H,1-2H3,(H,7,8)
InChIKeyVWNPXPWVFGVTKF-UHFFFAOYSA-N
XLogP1.44
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-propan-2-yl-1H-imidazole?
The IUPAC name of 5-nitro-4-propan-2-yl-1H-imidazole (CID 135743686) is 5-nitro-4-propan-2-yl-1H-imidazole.
What is the SMILES notation for 5-nitro-4-propan-2-yl-1H-imidazole?
The canonical SMILES for 5-nitro-4-propan-2-yl-1H-imidazole is CC(C)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-propan-2-yl-1H-imidazole?
The InChIKey is VWNPXPWVFGVTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4(2)5-6(9(10)11)8-3-7-5/h3-4H,1-2H3,(H,7,8).
What are the key properties of 5-nitro-4-propan-2-yl-1H-imidazole?
5-nitro-4-propan-2-yl-1H-imidazole has a molecular weight of 155.16 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-propan-2-yl-1H-imidazole is sourced from PubChem (CID 135743686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).