1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione

C14H15BrN2O4 — CID 115557886

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C14H15BrN2O4/c1-14(2)6-12(18)16(13(19)7-14)8-9-3-4-10(15)11(5-9)17(20)21/h3-5H,6-8H2,1-2H3
InChIKeyBKHPKUZLCJEAMB-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.03
Rot. Bonds3

About 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione

1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione (PubChem CID 115557886) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
PubChem CID115557886
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCC1(C)CC(=O)N(Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)C1
InChIInChI=1S/C14H15BrN2O4/c1-14(2)6-12(18)16(13(19)7-14)8-9-3-4-10(15)11(5-9)17(20)21/h3-5H,6-8H2,1-2H3
InChIKeyBKHPKUZLCJEAMB-UHFFFAOYSA-N
XLogP3.03
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 115557925
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
3-[(4-bromo-3-nitrophenyl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 115557891
1-[(2-bromophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 60975356
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
CID 82693026
1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
CID 57260820

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione (CID 115557886) is 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione is CC1(C)CC(=O)N(Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)C1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione?
The InChIKey is BKHPKUZLCJEAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-14(2)6-12(18)16(13(19)7-14)8-9-3-4-10(15)11(5-9)17(20)21/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione?
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione has a molecular weight of 355.19 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 115557886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).