1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione

C13H14BrN3O4 — CID 115557926

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C13H14BrN3O4/c1-2-15-7-13(19)16(8-12(15)18)6-9-3-4-10(14)11(5-9)17(20)21/h3-5H,2,6-8H2,1H3
InChIKeyCFHOSRKROQIOJS-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.55
Rot. Bonds4

About 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 115557926) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
PubChem CID115557926
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C13H14BrN3O4/c1-2-15-7-13(19)16(8-12(15)18)6-9-3-4-10(14)11(5-9)17(20)21/h3-5H,2,6-8H2,1H3
InChIKeyCFHOSRKROQIOJS-UHFFFAOYSA-N
XLogP1.55
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.55
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'}

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Related Compounds

1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 115557925
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557401
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
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-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
CID 82693026
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 113335320
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione (CID 115557926) is 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1=O.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is CFHOSRKROQIOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-2-15-7-13(19)16(8-12(15)18)6-9-3-4-10(14)11(5-9)17(20)21/h3-5H,2,6-8H2,1H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione?
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 356.18 g/mol, XLogP of 1.55, 4 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-ethylpiperazine-2,5-dione is sourced from PubChem (CID 115557926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).