1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one

C9H11F3N4O2 — CID 146647580

IUPAC1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one
SMILESO=Nc1nccn1CC(=O)CNCCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)1-2-13-5-7(17)6-16-4-3-14-8(16)15-18/h3-4,13H,1-2,5-6H2
InChIKeyWNEFMFRLCDHCGE-UHFFFAOYSA-N
MW264.21 g/mol
LogP1.39
Rot. Bonds7

About 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one

1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one (PubChem CID 146647580) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one
PubChem CID146647580
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one
SMILESO=Nc1nccn1CC(=O)CNCCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)1-2-13-5-7(17)6-16-4-3-14-8(16)15-18/h3-4,13H,1-2,5-6H2
InChIKeyWNEFMFRLCDHCGE-UHFFFAOYSA-N
XLogP1.39
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one?
The IUPAC name of 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one (CID 146647580) is 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one.
What is the SMILES notation for 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one?
The canonical SMILES for 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one is O=Nc1nccn1CC(=O)CNCCC(F)(F)F.
What is the InChIKey of 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one?
The InChIKey is WNEFMFRLCDHCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-9(11,12)1-2-13-5-7(17)6-16-4-3-14-8(16)15-18/h3-4,13H,1-2,5-6H2.
What are the key properties of 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one?
1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one has a molecular weight of 264.21 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one is sourced from PubChem (CID 146647580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).