1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione

C12H14BrN3O2 — CID 79937354

IUPAC1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccc(N)cc2Br)CC1=O
InChIInChI=1S/C12H14BrN3O2/c1-15-6-12(18)16(7-11(15)17)5-8-2-3-9(14)4-10(8)13/h2-4H,5-7,14H2,1H3
InChIKeyYFLAOYWNCYCDQO-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.83
Rot. Bonds2

About 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione

1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione (PubChem CID 79937354) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione
PubChem CID79937354
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccc(N)cc2Br)CC1=O
InChIInChI=1S/C12H14BrN3O2/c1-15-6-12(18)16(7-11(15)17)5-8-2-3-9(14)4-10(8)13/h2-4H,5-7,14H2,1H3
InChIKeyYFLAOYWNCYCDQO-UHFFFAOYSA-N
XLogP0.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione (CID 79937354) is 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione is CN1CC(=O)N(Cc2ccc(N)cc2Br)CC1=O.
What is the InChIKey of 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione?
The InChIKey is YFLAOYWNCYCDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-15-6-12(18)16(7-11(15)17)5-8-2-3-9(14)4-10(8)13/h2-4H,5-7,14H2,1H3.
What are the key properties of 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione?
1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione has a molecular weight of 312.17 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione is sourced from PubChem (CID 79937354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).