4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione

C12H14N4O4 — CID 66075442

IUPAC4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c1-7-12(18)14-11(17)6-15(7)5-8-2-3-9(13)10(4-8)16(19)20/h2-4,7H,5-6,13H2,1H3,(H,14,17,18)
InChIKeyKCNGNPYCXUQXOQ-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.02
Rot. Bonds3

About 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione

4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione (PubChem CID 66075442) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione
PubChem CID66075442
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c1-7-12(18)14-11(17)6-15(7)5-8-2-3-9(13)10(4-8)16(19)20/h2-4,7H,5-6,13H2,1H3,(H,14,17,18)
InChIKeyKCNGNPYCXUQXOQ-UHFFFAOYSA-N
XLogP0.02
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.02
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'}

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Related Compounds

3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione
CID 66075833
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
4-[(2-amino-4-chlorophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66062281
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
3-[(4-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 62207137
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
CID 106751750
4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-3-methylpiperazine-2,6-dione
CID 66063651

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione (CID 66075442) is 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione?
The InChIKey is KCNGNPYCXUQXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7-12(18)14-11(17)6-15(7)5-8-2-3-9(13)10(4-8)16(19)20/h2-4,7H,5-6,13H2,1H3,(H,14,17,18).
What are the key properties of 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione?
4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione has a molecular weight of 278.27 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66075442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).