5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one

C9H11FN2O3 — CID 158724122

IUPAC5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
SMILESO=C(CCCF)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN2O3/c10-5-1-3-8(13)7-11-6-2-4-9(11)12(14)15/h2,4,6H,1,3,5,7H2
InChIKeyJDCQIPRGZDCZBI-UHFFFAOYSA-N
MW214.20 g/mol
LogP1.72
Rot. Bonds6

About 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one

5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one (PubChem CID 158724122) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one.

Molecular Properties

Compound Name5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
PubChem CID158724122
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
SMILESO=C(CCCF)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN2O3/c10-5-1-3-8(13)7-11-6-2-4-9(11)12(14)15/h2,4,6H,1,3,5,7H2
InChIKeyJDCQIPRGZDCZBI-UHFFFAOYSA-N
XLogP1.72
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 51.72
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

1-(2-nitropyrrol-1-yl)hexan-2-one
CID 162213602
5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724119
N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
CID 90021696
2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90021817
1-(2-methoxyethyl)-2-nitropyrrole
CID 174853485
5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
CID 159535891
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
2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
CID 20824977
(2R,3S)-3-[(2-nitropyrrol-1-yl)methoxy]butane-1,2,4-triol
CID 11021171
methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate
CID 10730447

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
The IUPAC name of 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one (CID 158724122) is 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one.
What is the SMILES notation for 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
The canonical SMILES for 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one is O=C(CCCF)Cn1cccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
The InChIKey is JDCQIPRGZDCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3/c10-5-1-3-8(13)7-11-6-2-4-9(11)12(14)15/h2,4,6H,1,3,5,7H2.
What are the key properties of 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one?
5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one has a molecular weight of 214.20 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one is sourced from PubChem (CID 158724122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).