5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one

C16H14FN3O3 — CID 156824842

IUPAC5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one
SMILESO=C1CCC(c2cncc(F)c2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14FN3O3/c17-13-7-12(8-18-9-13)15-5-6-16(21)19(15)10-11-1-3-14(4-2-11)20(22)23/h1-4,7-9,15H,5-6,10H2
InChIKeyHHSIZSSCLWZVAW-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.99
Rot. Bonds4

About 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one

5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one (PubChem CID 156824842) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one
PubChem CID156824842
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one
SMILESO=C1CCC(c2cncc(F)c2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14FN3O3/c17-13-7-12(8-18-9-13)15-5-6-16(21)19(15)10-11-1-3-14(4-2-11)20(22)23/h1-4,7-9,15H,5-6,10H2
InChIKeyHHSIZSSCLWZVAW-UHFFFAOYSA-N
XLogP2.99
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.99
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

(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
1-[(3,5-difluorophenyl)methyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 91888366
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine
CID 132517830
2-[(4-nitrophenyl)methyl]-3-sulfanyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 141173934
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345657
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
3-(5-fluoro-3-pyridinyl)cyclopentan-1-one
CID 64521906
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one (CID 156824842) is 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one is O=C1CCC(c2cncc(F)c2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one?
The InChIKey is HHSIZSSCLWZVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-13-7-12(8-18-9-13)15-5-6-16(21)19(15)10-11-1-3-14(4-2-11)20(22)23/h1-4,7-9,15H,5-6,10H2.
What are the key properties of 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one?
5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one has a molecular weight of 315.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 156824842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).