1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione

C13H15N3O4 — CID 79506167

IUPAC1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
SMILESCC1CC(=O)N(Cc2ccc(N)c([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C13H15N3O4/c1-8-4-12(17)15(13(18)5-8)7-9-2-3-10(14)11(6-9)16(19)20/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyORQYFOOXLUULRG-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.46
Rot. Bonds3

About 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione

1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione (PubChem CID 79506167) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
PubChem CID79506167
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
SMILESCC1CC(=O)N(Cc2ccc(N)c([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C13H15N3O4/c1-8-4-12(17)15(13(18)5-8)7-9-2-3-10(14)11(6-9)16(19)20/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyORQYFOOXLUULRG-UHFFFAOYSA-N
XLogP1.46
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylpiperidine-2,6-dione
CID 62932933
4-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66075442
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
3-[(4-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 62207137
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 174398302

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione?
The IUPAC name of 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione (CID 79506167) is 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione is CC1CC(=O)N(Cc2ccc(N)c([N+](=O)[O-])c2)C(=O)C1.
What is the InChIKey of 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione?
The InChIKey is ORQYFOOXLUULRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-4-12(17)15(13(18)5-8)7-9-2-3-10(14)11(6-9)16(19)20/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione?
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione has a molecular weight of 277.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione is sourced from PubChem (CID 79506167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).