1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one

C14H15FN2O4 — CID 104511682

IUPAC1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H15FN2O4/c1-2-3-9-6-13(18)16(8-9)14(19)11-7-10(15)4-5-12(11)17(20)21/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQDBVKDTUAHLSIK-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.52
Rot. Bonds4

About 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one

1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one (PubChem CID 104511682) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one
PubChem CID104511682
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H15FN2O4/c1-2-3-9-6-13(18)16(8-9)14(19)11-7-10(15)4-5-12(11)17(20)21/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQDBVKDTUAHLSIK-UHFFFAOYSA-N
XLogP2.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63101456
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 83136633
5-fluoro-2-nitro-N-(2-propylcyclopropyl)benzamide
CID 103713598
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098
2-oxo-4-propylpyrrolidine-1-carboxylic acid
CID 22928680
N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one?
The IUPAC name of 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one (CID 104511682) is 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one?
The InChIKey is QDBVKDTUAHLSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-2-3-9-6-13(18)16(8-9)14(19)11-7-10(15)4-5-12(11)17(20)21/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one?
1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one has a molecular weight of 294.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104511682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).