4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one

C11H13N3O4 — CID 168660857

IUPAC4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1
InChIInChI=1S/C11H13N3O4/c12-5-7-3-11(16)13(6-7)9-2-1-8(14(17)18)4-10(9)15/h1-2,4,7,15H,3,5-6,12H2
InChIKeyQBZJLVYBBSOVGX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.61
Rot. Bonds3

About 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one

4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one (PubChem CID 168660857) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
PubChem CID168660857
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1
InChIInChI=1S/C11H13N3O4/c12-5-7-3-11(16)13(6-7)9-2-1-8(14(17)18)4-10(9)15/h1-2,4,7,15H,3,5-6,12H2
InChIKeyQBZJLVYBBSOVGX-UHFFFAOYSA-N
XLogP0.61
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
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'}

Analyze 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
4-hydroxy-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168703544
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-(aminomethyl)-1-(5-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168661049
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682911

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one (CID 168660857) is 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one is NCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1.
What is the InChIKey of 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is QBZJLVYBBSOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-5-7-3-11(16)13(6-7)9-2-1-8(14(17)18)4-10(9)15/h1-2,4,7,15H,3,5-6,12H2.
What are the key properties of 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 251.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168660857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).