3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione

C14H17N3O4 — CID 79179379

IUPAC3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
SMILESCNc1ccc([N+](=O)[O-])cc1CN1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C14H17N3O4/c1-8-9(2)14(19)16(13(8)18)7-10-6-11(17(20)21)4-5-12(10)15-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeySZLQLQUQRONPOO-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.78
Rot. Bonds4

About 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione

3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 79179379) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
PubChem CID79179379
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
SMILESCNc1ccc([N+](=O)[O-])cc1CN1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C14H17N3O4/c1-8-9(2)14(19)16(13(8)18)7-10-6-11(17(20)21)4-5-12(10)15-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeySZLQLQUQRONPOO-UHFFFAOYSA-N
XLogP1.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.78
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

5,5-dimethyl-3-[[2-(methylamino)-5-nitrophenyl]methyl]imidazolidine-2,4-dione
CID 62208513
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
4-methyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyridin-2-one
CID 62963611
N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
CID 114596595
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
CID 80580730
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680423
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512782

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione (CID 79179379) is 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione is CNc1ccc([N+](=O)[O-])cc1CN1C(=O)C(C)C(C)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is SZLQLQUQRONPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-9(2)14(19)16(13(8)18)7-10-6-11(17(20)21)4-5-12(10)15-3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione?
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 291.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 79179379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).