1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

C14H19N3O3 — CID 104512707

IUPAC1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2cc([N+](=O)[O-])ccc2N)C1
InChIInChI=1S/C14H19N3O3/c1-9(2)10-6-14(18)16(7-10)8-11-5-12(17(19)20)3-4-13(11)15/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyMSNKKEALUGLVTG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.18
Rot. Bonds4

About 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one

1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512707) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512707
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(Cc2cc([N+](=O)[O-])ccc2N)C1
InChIInChI=1S/C14H19N3O3/c1-9(2)10-6-14(18)16(7-10)8-11-5-12(17(19)20)3-4-13(11)15/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyMSNKKEALUGLVTG-UHFFFAOYSA-N
XLogP2.18
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-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-hydrazinyl-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512782
1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104510877
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
1-[(4-hydrazinyl-3-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512786
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
3-fluoro-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511904
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 55206367
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512707) is 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(Cc2cc([N+](=O)[O-])ccc2N)C1.
What is the InChIKey of 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is MSNKKEALUGLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)10-6-14(18)16(7-10)8-11-5-12(17(19)20)3-4-13(11)15/h3-5,9-10H,6-8,15H2,1-2H3.
What are the key properties of 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one?
1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 277.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).