2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone

C13H16FN3O3 — CID 80753039

IUPAC2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN3O3/c1-15(9-13(18)16-4-2-3-5-16)11-6-10(14)7-12(8-11)17(19)20/h6-8H,2-5,9H2,1H3
InChIKeyHQWPKBUBXJJTFV-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.79
Rot. Bonds4

About 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone

2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 80753039) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID80753039
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN3O3/c1-15(9-13(18)16-4-2-3-5-16)11-6-10(14)7-12(8-11)17(19)20/h6-8H,2-5,9H2,1H3
InChIKeyHQWPKBUBXJJTFV-UHFFFAOYSA-N
XLogP1.79
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
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 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone 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

3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
CID 106529148
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454706
1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
CID 60572912
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
CID 80748341
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone (CID 80753039) is 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is HQWPKBUBXJJTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-15(9-13(18)16-4-2-3-5-16)11-6-10(14)7-12(8-11)17(19)20/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone?
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 281.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 80753039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).