3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione

C13H16N4O4 — CID 66075833

IUPAC3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione
SMILESCNc1ccc(CN2CC(=O)NC(=O)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-8-13(19)15-12(18)7-16(8)6-9-3-4-10(14-2)11(5-9)17(20)21/h3-5,8,14H,6-7H2,1-2H3,(H,15,18,19)
InChIKeyHFXCDRORZYXJSQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.48
Rot. Bonds4

About 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione

3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione (PubChem CID 66075833) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione
PubChem CID66075833
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione
SMILESCNc1ccc(CN2CC(=O)NC(=O)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-8-13(19)15-12(18)7-16(8)6-9-3-4-10(14-2)11(5-9)17(20)21/h3-5,8,14H,6-7H2,1-2H3,(H,15,18,19)
InChIKeyHFXCDRORZYXJSQ-UHFFFAOYSA-N
XLogP0.48
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66075442
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182937
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione (CID 66075833) is 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione is CNc1ccc(CN2CC(=O)NC(=O)C2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione?
The InChIKey is HFXCDRORZYXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8-13(19)15-12(18)7-16(8)6-9-3-4-10(14-2)11(5-9)17(20)21/h3-5,8,14H,6-7H2,1-2H3,(H,15,18,19).
What are the key properties of 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione?
3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione has a molecular weight of 292.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66075833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).