2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone

C14H19N3O4 — CID 115669367

IUPAC2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
SMILESCCOc1cc(NCC(=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-2-21-13-9-11(5-6-12(13)17(19)20)15-10-14(18)16-7-3-4-8-16/h5-6,9,15H,2-4,7-8,10H2,1H3
InChIKeyGKLFDQIFRZNKIG-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.03
Rot. Bonds6

About 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone

2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 115669367) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID115669367
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
SMILESCCOc1cc(NCC(=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-2-21-13-9-11(5-6-12(13)17(19)20)15-10-14(18)16-7-3-4-8-16/h5-6,9,15H,2-4,7-8,10H2,1H3
InChIKeyGKLFDQIFRZNKIG-UHFFFAOYSA-N
XLogP2.03
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
CID 155569855
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
CID 80527892
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone (CID 115669367) is 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone is CCOc1cc(NCC(=O)N2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is GKLFDQIFRZNKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-21-13-9-11(5-6-12(13)17(19)20)15-10-14(18)16-7-3-4-8-16/h5-6,9,15H,2-4,7-8,10H2,1H3.
What are the key properties of 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone?
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 293.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115669367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).