1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one

C14H19N3O3 — CID 58598917

IUPAC1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
SMILESCc1cc(NCCCN2CCCC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-11-10-12(5-6-13(11)17(19)20)15-7-3-9-16-8-2-4-14(16)18/h5-6,10,15H,2-4,7-9H2,1H3
InChIKeyLYFDCCQMPUTXHG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.33
Rot. Bonds6

About 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one

1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one (PubChem CID 58598917) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
PubChem CID58598917
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
SMILESCc1cc(NCCCN2CCCC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-11-10-12(5-6-13(11)17(19)20)15-7-3-9-16-8-2-4-14(16)18/h5-6,10,15H,2-4,7-9H2,1H3
InChIKeyLYFDCCQMPUTXHG-UHFFFAOYSA-N
XLogP2.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one (CID 58598917) is 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one is Cc1cc(NCCCN2CCCC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one?
The InChIKey is LYFDCCQMPUTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11-10-12(5-6-13(11)17(19)20)15-7-3-9-16-8-2-4-14(16)18/h5-6,10,15H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one?
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one has a molecular weight of 277.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one is sourced from PubChem (CID 58598917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).