1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one

C12H14N2O4 — CID 168702065

IUPAC1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
SMILESCCc1ccc([N+](=O)[O-])cc1N1CC(O)CC1=O
InChIInChI=1S/C12H14N2O4/c1-2-8-3-4-9(14(17)18)5-11(8)13-7-10(15)6-12(13)16/h3-5,10,15H,2,6-7H2,1H3
InChIKeyXEGCYROJGFIKKJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.25
Rot. Bonds3

About 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one

1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one (PubChem CID 168702065) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
PubChem CID168702065
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
SMILESCCc1ccc([N+](=O)[O-])cc1N1CC(O)CC1=O
InChIInChI=1S/C12H14N2O4/c1-2-8-3-4-9(14(17)18)5-11(8)13-7-10(15)6-12(13)16/h3-5,10,15H,2,6-7H2,1H3
InChIKeyXEGCYROJGFIKKJ-UHFFFAOYSA-N
XLogP1.25
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542
4-hydroxy-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168703544
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682911
1-(4-ethoxy-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702047
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
4-hydroxy-1-(4-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168702293
4-hydroxy-1-(5-nitropyrimidin-2-yl)pyrrolidin-2-one
CID 168703641
4-chloro-1-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 168689091
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one (CID 168702065) is 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one is CCc1ccc([N+](=O)[O-])cc1N1CC(O)CC1=O.
What is the InChIKey of 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one?
The InChIKey is XEGCYROJGFIKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8-3-4-9(14(17)18)5-11(8)13-7-10(15)6-12(13)16/h3-5,10,15H,2,6-7H2,1H3.
What are the key properties of 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one?
1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 168702065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).