5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one

C9H8F3N3O3 — CID 159535891

IUPAC5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
SMILESO=C(CCC(F)=C(F)F)Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3N3O3/c10-7(9(11)12)2-1-6(16)4-14-5-13-3-8(14)15(17)18/h3,5H,1-2,4H2
InChIKeyLMIMRCNMOJNQJA-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.22
Rot. Bonds6

About 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one

5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one (PubChem CID 159535891) has the molecular formula C9H8F3N3O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one.

Molecular Properties

Compound Name5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
PubChem CID159535891
Molecular FormulaC9H8F3N3O3
Molecular Weight263.17 g/mol
Exact Mass263.05
IUPAC Name5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
SMILESO=C(CCC(F)=C(F)F)Cn1cncc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3N3O3/c10-7(9(11)12)2-1-6(16)4-14-5-13-3-8(14)15(17)18/h3,5H,1-2,4H2
InChIKeyLMIMRCNMOJNQJA-UHFFFAOYSA-N
XLogP2.22
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one?
The IUPAC name of 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one (CID 159535891) is 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one.
What is the SMILES notation for 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one?
The canonical SMILES for 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one is O=C(CCC(F)=C(F)F)Cn1cncc1[N+](=O)[O-].
What is the InChIKey of 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one?
The InChIKey is LMIMRCNMOJNQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3/c10-7(9(11)12)2-1-6(16)4-14-5-13-3-8(14)15(17)18/h3,5H,1-2,4H2.
What are the key properties of 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one?
5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one has a molecular weight of 263.17 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one is sourced from PubChem (CID 159535891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).