4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione

C11H12N4O4 — CID 66085784

IUPAC4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
SMILESNc1ccc([N+](=O)[O-])cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H12N4O4/c12-9-2-1-8(15(18)19)3-7(9)4-14-5-10(16)13-11(17)6-14/h1-3H,4-6,12H2,(H,13,16,17)
InChIKeyAQYMPZFWUILMJR-UHFFFAOYSA-N
MW264.24 g/mol
LogP-0.36
Rot. Bonds3

About 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione

4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione (PubChem CID 66085784) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
PubChem CID66085784
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
SMILESNc1ccc([N+](=O)[O-])cc1CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H12N4O4/c12-9-2-1-8(15(18)19)3-7(9)4-14-5-10(16)13-11(17)6-14/h1-3H,4-6,12H2,(H,13,16,17)
InChIKeyAQYMPZFWUILMJR-UHFFFAOYSA-N
XLogP-0.36
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
4-[(2-hydrazinyl-5-nitrophenyl)methyl]piperazin-2-one
CID 62246881
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 55206367
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929272
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione (CID 66085784) is 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione is Nc1ccc([N+](=O)[O-])cc1CN1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione?
The InChIKey is AQYMPZFWUILMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c12-9-2-1-8(15(18)19)3-7(9)4-14-5-10(16)13-11(17)6-14/h1-3H,4-6,12H2,(H,13,16,17).
What are the key properties of 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione?
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione has a molecular weight of 264.24 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66085784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).