2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone

C14H19N3O3 — CID 115663609

IUPAC2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
SMILESCC(NCC(=O)N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-11(12-6-2-3-7-13(12)17(19)20)15-10-14(18)16-8-4-5-9-16/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyOYXVKTKCVUCRKV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.87
Rot. Bonds5

About 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone

2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 115663609) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
PubChem CID115663609
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
SMILESCC(NCC(=O)N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-11(12-6-2-3-7-13(12)17(19)20)15-10-14(18)16-8-4-5-9-16/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyOYXVKTKCVUCRKV-UHFFFAOYSA-N
XLogP1.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81375206
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362
1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
CID 81380441
N-ethyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 43566906
N-ethyl-N-methyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 103916425
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 104860613
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81376901

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone (CID 115663609) is 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone is CC(NCC(=O)N1CCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is OYXVKTKCVUCRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(12-6-2-3-7-13(12)17(19)20)15-10-14(18)16-8-4-5-9-16/h2-3,6-7,11,15H,4-5,8-10H2,1H3.
What are the key properties of 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 277.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115663609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).