4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one

C11H13N3O3 — CID 114155136

IUPAC4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCc2cccc([N+](=O)[O-])c2)CN1
InChIInChI=1S/C11H13N3O3/c15-11-5-9(7-13-11)12-6-8-2-1-3-10(4-8)14(16)17/h1-4,9,12H,5-7H2,(H,13,15)
InChIKeyPGIBAZJTBBYMKP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.57
Rot. Bonds4

About 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one

4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one (PubChem CID 114155136) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
PubChem CID114155136
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCc2cccc([N+](=O)[O-])c2)CN1
InChIInChI=1S/C11H13N3O3/c15-11-5-9(7-13-11)12-6-8-2-1-3-10(4-8)14(16)17/h1-4,9,12H,5-7H2,(H,13,15)
InChIKeyPGIBAZJTBBYMKP-UHFFFAOYSA-N
XLogP0.57
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
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'}

Analyze 4-[(3-nitrophenyl)methylamino]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

N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
CID 106184192
4-(1H-indol-5-ylmethylamino)pyrrolidin-2-one
CID 106182577
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
4-[(3,5-dimethylphenyl)methylamino]pyrrolidin-2-one
CID 106183258
N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
CID 97238331

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one?
The IUPAC name of 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one (CID 114155136) is 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one is O=C1CC(NCc2cccc([N+](=O)[O-])c2)CN1.
What is the InChIKey of 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one?
The InChIKey is PGIBAZJTBBYMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-11-5-9(7-13-11)12-6-8-2-1-3-10(4-8)14(16)17/h1-4,9,12H,5-7H2,(H,13,15).
What are the key properties of 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one?
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one has a molecular weight of 235.24 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 114155136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).