4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one

C14H19N3O3 — CID 107351990

IUPAC4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
SMILESCCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2NC)C1
InChIInChI=1S/C14H19N3O3/c1-3-10-7-13(18)16(8-10)9-11-5-4-6-12(17(19)20)14(11)15-2/h4-6,10,15H,3,7-9H2,1-2H3
InChIKeyMPCCQPNUITZCAZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.39
Rot. Bonds5

About 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one

4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one (PubChem CID 107351990) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
PubChem CID107351990
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
SMILESCCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2NC)C1
InChIInChI=1S/C14H19N3O3/c1-3-10-7-13(18)16(8-10)9-11-5-4-6-12(17(19)20)14(11)15-2/h4-6,10,15H,3,7-9H2,1-2H3
InChIKeyMPCCQPNUITZCAZ-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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

1-[(2-hydrazinyl-3-nitrophenyl)methyl]-4-propylpyrrolidin-2-one
CID 107353265
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 10106013
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one (CID 107351990) is 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one is CCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2NC)C1.
What is the InChIKey of 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one?
The InChIKey is MPCCQPNUITZCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-10-7-13(18)16(8-10)9-11-5-4-6-12(17(19)20)14(11)15-2/h4-6,10,15H,3,7-9H2,1-2H3.
What are the key properties of 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one?
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one has a molecular weight of 277.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 107351990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).