ethyl formate;5-nitro-1H-imidazole

C6H9N3O4 — CID 174696981

IUPACethyl formate;5-nitro-1H-imidazole
SMILESCCOC=O.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C3H3N3O2.C3H6O2/c7-6(8)3-1-4-2-5-3;1-2-5-3-4/h1-2H,(H,4,5);3H,2H2,1H3
InChIKeyFKTSCJISJQNNKO-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.50
Rot. Bonds3

About ethyl formate;5-nitro-1H-imidazole

ethyl formate;5-nitro-1H-imidazole (PubChem CID 174696981) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is ethyl formate;5-nitro-1H-imidazole.

Molecular Properties

Compound Nameethyl formate;5-nitro-1H-imidazole
PubChem CID174696981
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Nameethyl formate;5-nitro-1H-imidazole
SMILESCCOC=O.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C3H3N3O2.C3H6O2/c7-6(8)3-1-4-2-5-3;1-2-5-3-4/h1-2H,(H,4,5);3H,2H2,1H3
InChIKeyFKTSCJISJQNNKO-UHFFFAOYSA-N
XLogP0.50
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 ethyl formate;5-nitro-1H-imidazole?
The IUPAC name of ethyl formate;5-nitro-1H-imidazole (CID 174696981) is ethyl formate;5-nitro-1H-imidazole.
What is the SMILES notation for ethyl formate;5-nitro-1H-imidazole?
The canonical SMILES for ethyl formate;5-nitro-1H-imidazole is CCOC=O.O=[N+]([O-])c1cnc[nH]1.
What is the InChIKey of ethyl formate;5-nitro-1H-imidazole?
The InChIKey is FKTSCJISJQNNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2.C3H6O2/c7-6(8)3-1-4-2-5-3;1-2-5-3-4/h1-2H,(H,4,5);3H,2H2,1H3.
What are the key properties of ethyl formate;5-nitro-1H-imidazole?
ethyl formate;5-nitro-1H-imidazole has a molecular weight of 187.16 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;5-nitro-1H-imidazole is sourced from PubChem (CID 174696981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).