4-methoxy-5-nitro-1H-imidazole

C8H10N6O6 — CID 139063535

IUPAC4-methoxy-5-nitro-1H-imidazole
SMILESCOc1nc[nH]c1[N+](=O)[O-].COc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/2C4H5N3O3/c2*1-10-4-3(7(8)9)5-2-6-4/h2*2H,1H3,(H,5,6)
InChIKeyATBFZOVMVKTVNL-UHFFFAOYSA-N
MW286.20 g/mol
LogP0.65
Rot. Bonds4

About 4-methoxy-5-nitro-1H-imidazole

4-methoxy-5-nitro-1H-imidazole (PubChem CID 139063535) has the molecular formula C8H10N6O6 and a molecular weight of 286.20 g/mol. Its IUPAC name is 4-methoxy-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-methoxy-5-nitro-1H-imidazole
PubChem CID139063535
Molecular FormulaC8H10N6O6
Molecular Weight286.20 g/mol
Exact Mass286.07
IUPAC Name4-methoxy-5-nitro-1H-imidazole
SMILESCOc1nc[nH]c1[N+](=O)[O-].COc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/2C4H5N3O3/c2*1-10-4-3(7(8)9)5-2-6-4/h2*2H,1H3,(H,5,6)
InChIKeyATBFZOVMVKTVNL-UHFFFAOYSA-N
XLogP0.65
TPSA162.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-Methoxy-5-nitro-1H-imidazole
CID 50021
Nitro-dihydro-imidazooxazole
CID 89612421
5-nitro-4-[(5-nitro-1H-imidazol-4-yl)oxy]-1H-imidazole
CID 57232359
4-ethoxy-5-nitro-1H-imidazole
CID 1497233

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-nitro-1H-imidazole?
The IUPAC name of 4-methoxy-5-nitro-1H-imidazole (CID 139063535) is 4-methoxy-5-nitro-1H-imidazole.
What is the SMILES notation for 4-methoxy-5-nitro-1H-imidazole?
The canonical SMILES for 4-methoxy-5-nitro-1H-imidazole is COc1nc[nH]c1[N+](=O)[O-].COc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-5-nitro-1H-imidazole?
The InChIKey is ATBFZOVMVKTVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5N3O3/c2*1-10-4-3(7(8)9)5-2-6-4/h2*2H,1H3,(H,5,6).
What are the key properties of 4-methoxy-5-nitro-1H-imidazole?
4-methoxy-5-nitro-1H-imidazole has a molecular weight of 286.20 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-nitro-1H-imidazole is sourced from PubChem (CID 139063535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).