1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione

C13H15N3O4 — CID 62207983

IUPAC1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1C(=O)CCC1=O
InChIInChI=1S/C13H15N3O4/c1-2-14-11-4-3-10(16(19)20)7-9(11)8-15-12(17)5-6-13(15)18/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyGJJLHUMQTBJWKB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.68
Rot. Bonds5

About 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione

1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 62207983) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
PubChem CID62207983
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1C(=O)CCC1=O
InChIInChI=1S/C13H15N3O4/c1-2-14-11-4-3-10(16(19)20)7-9(11)8-15-12(17)5-6-13(15)18/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyGJJLHUMQTBJWKB-UHFFFAOYSA-N
XLogP1.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.68
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
CID 62184256
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one
CID 79469152
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione (CID 62207983) is 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione is CCNc1ccc([N+](=O)[O-])cc1CN1C(=O)CCC1=O.
What is the InChIKey of 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is GJJLHUMQTBJWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-14-11-4-3-10(16(19)20)7-9(11)8-15-12(17)5-6-13(15)18/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 277.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 62207983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).