4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one

C13H16N2O5 — CID 162383992

IUPAC4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(COCCO)CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c16-5-6-20-9-10-7-13(17)14(8-10)11-1-3-12(4-2-11)15(18)19/h1-4,10,16H,5-9H2
InChIKeyVFIBLEWSJZUAQS-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.96
Rot. Bonds6

About 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one

4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one (PubChem CID 162383992) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one
PubChem CID162383992
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(COCCO)CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c16-5-6-20-9-10-7-13(17)14(8-10)11-1-3-12(4-2-11)15(18)19/h1-4,10,16H,5-9H2
InChIKeyVFIBLEWSJZUAQS-UHFFFAOYSA-N
XLogP0.96
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
CID 162384002
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 16919680
4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 3727820
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
CID 11034304
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405
(4R)-1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259681
4-(hydroxymethyl)-1-(4-iodophenyl)pyrrolidin-2-one
CID 168663581

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one (CID 162383992) is 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one is O=C1CC(COCCO)CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is VFIBLEWSJZUAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-5-6-20-9-10-7-13(17)14(8-10)11-1-3-12(4-2-11)15(18)19/h1-4,10,16H,5-9H2.
What are the key properties of 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 280.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 162383992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).