5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one

C9H9F3N2O3 — CID 158724119

IUPAC5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
SMILESO=C(CCC(F)(F)[18F])Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-3-7(15)6-13-5-1-2-8(13)14(16)17/h1-2,5H,3-4,6H2/i10-1
InChIKeyKUBJQVQELCPVJM-LMANFOLPSA-N
MW249.18 g/mol
LogP2.31
Rot. Bonds5

About 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one

5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one (PubChem CID 158724119) has the molecular formula C9H9F3N2O3 and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one.

Molecular Properties

Compound Name5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
PubChem CID158724119
Molecular FormulaC9H9F3N2O3
Molecular Weight249.18 g/mol
Exact Mass249.06
IUPAC Name5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
SMILESO=C(CCC(F)(F)[18F])Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-3-7(15)6-13-5-1-2-8(13)14(16)17/h1-2,5H,3-4,6H2/i10-1
InChIKeyKUBJQVQELCPVJM-LMANFOLPSA-N
XLogP2.31
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724122
1-(2-nitropyrrol-1-yl)hexan-2-one
CID 162213602
2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90021817
5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one
CID 159884942
N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
CID 90021696
[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate
CID 160830202
tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
CID 161484691
1-(2-methoxyethyl)-2-nitropyrrole
CID 174853485
3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carbonyl chloride
CID 10825954
1-[3-(4-fluorophenyl)-2-oxopropyl]-3-nitropyridin-2-one
CID 62101144
[3-[(2-nitropyrrol-1-yl)methyl]thiophen-2-yl]methanol
CID 10585996
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867

Frequently Asked Questions

What is the IUPAC name of 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
The IUPAC name of 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one (CID 158724119) is 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one.
What is the SMILES notation for 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
The canonical SMILES for 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one is O=C(CCC(F)(F)[18F])Cn1cccc1[N+](=O)[O-].
What is the InChIKey of 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
The InChIKey is KUBJQVQELCPVJM-LMANFOLPSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)4-3-7(15)6-13-5-1-2-8(13)14(16)17/h1-2,5H,3-4,6H2/i10-1.
What are the key properties of 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one has a molecular weight of 249.18 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one is sourced from PubChem (CID 158724119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).