4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one

C12H15N3O4 — CID 106188907

IUPAC4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one
SMILESO=C1CC(NCC(O)c2ccc([N+](=O)[O-])cc2)CN1
InChIInChI=1S/C12H15N3O4/c16-11(7-13-9-5-12(17)14-6-9)8-1-3-10(4-2-8)15(18)19/h1-4,9,11,13,16H,5-7H2,(H,14,17)
InChIKeyAVSYBMHXNYUWPQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.11
Rot. Bonds5

About 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one

4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one (PubChem CID 106188907) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one
PubChem CID106188907
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one
SMILESO=C1CC(NCC(O)c2ccc([N+](=O)[O-])cc2)CN1
InChIInChI=1S/C12H15N3O4/c16-11(7-13-9-5-12(17)14-6-9)8-1-3-10(4-2-8)15(18)19/h1-4,9,11,13,16H,5-7H2,(H,14,17)
InChIKeyAVSYBMHXNYUWPQ-UHFFFAOYSA-N
XLogP0.11
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrrolidin-2-one
CID 106189351
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]pyrrolidin-2-one
CID 106189161
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
4-[2-(4-nitrophenoxy)ethylamino]pyrrolidin-2-one
CID 106189530
5-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]piperidin-2-one
CID 63663369
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1-(4-nitrophenyl)ethanol
CID 81337971
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
2-[[2-(hydroxymethyl)cyclopentyl]amino]-1-(4-nitrophenyl)ethanol
CID 106360676
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
(4R)-4-(2-methylpropylamino)pyrrolidin-2-one
CID 139457725
2-[(2-methoxycyclopentyl)amino]-1-(4-nitrophenyl)ethanol
CID 115344969

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one?
The IUPAC name of 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one (CID 106188907) is 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one?
The canonical SMILES for 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one is O=C1CC(NCC(O)c2ccc([N+](=O)[O-])cc2)CN1.
What is the InChIKey of 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one?
The InChIKey is AVSYBMHXNYUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-11(7-13-9-5-12(17)14-6-9)8-1-3-10(4-2-8)15(18)19/h1-4,9,11,13,16H,5-7H2,(H,14,17).
What are the key properties of 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one?
4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one has a molecular weight of 265.27 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 106188907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).