1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione

C13H15N3O4 — CID 62505760

IUPAC1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(NCc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H15N3O4/c1-2-15-12(17)7-11(13(15)18)14-8-9-4-3-5-10(6-9)16(19)20/h3-6,11,14H,2,7-8H2,1H3
InChIKeyXXDQEJGMKKRGCZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.83
Rot. Bonds5

About 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione

1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione (PubChem CID 62505760) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione
PubChem CID62505760
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(NCc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H15N3O4/c1-2-15-12(17)7-11(13(15)18)14-8-9-4-3-5-10(6-9)16(19)20/h3-6,11,14H,2,7-8H2,1H3
InChIKeyXXDQEJGMKKRGCZ-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75386188
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
1-ethyl-3-[(5-methylfuran-2-yl)methylamino]pyrrolidine-2,5-dione
CID 62524032
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
2,2,5,5-tetramethyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 79928053
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrolidine-2,5-dione
CID 43411357
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione (CID 62505760) is 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione is CCN1C(=O)CC(NCc2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione?
The InChIKey is XXDQEJGMKKRGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-15-12(17)7-11(13(15)18)14-8-9-4-3-5-10(6-9)16(19)20/h3-6,11,14H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione?
1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione has a molecular weight of 277.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 62505760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).