1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one

C12H17N4O3+ — CID 8934038

IUPAC1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c17-11-5-2-8-15(11)9-3-7-14-12-10(16(18)19)4-1-6-13-12/h1,4,6H,2-3,5,7-9H2,(H,13,14)/p+1
InChIKeyJMVIDIXCDUGPMT-UHFFFAOYSA-O
MW265.29 g/mol
LogP0.83
Rot. Bonds6

About 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 8934038) has the molecular formula C12H17N4O3+ and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
PubChem CID8934038
Molecular FormulaC12H17N4O3+
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c17-11-5-2-8-15(11)9-3-7-14-12-10(16(18)19)4-1-6-13-12/h1,4,6H,2-3,5,7-9H2,(H,13,14)/p+1
InChIKeyJMVIDIXCDUGPMT-UHFFFAOYSA-O
XLogP0.83
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.83
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'}

Analyze 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]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-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one
CID 133466869
2-(2-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 25162858
2-(2-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802483
3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 70114833
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
CID 94008380

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one (CID 8934038) is 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1[nH+]cccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is JMVIDIXCDUGPMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4O3/c17-11-5-2-8-15(11)9-3-7-14-12-10(16(18)19)4-1-6-13-12/h1,4,6H,2-3,5,7-9H2,(H,13,14)/p+1.
What are the key properties of 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 265.29 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 8934038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).