4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione

C12H10BrN3O5 — CID 66061545

IUPAC4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H10BrN3O5/c1-6-11(18)14-10(17)5-15(6)12(19)8-4-7(16(20)21)2-3-9(8)13/h2-4,6H,5H2,1H3,(H,14,17,18)
InChIKeyRKQLGIXRBQDNJC-UHFFFAOYSA-N
MW356.13 g/mol
LogP0.84
Rot. Bonds2

About 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione

4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione (PubChem CID 66061545) has the molecular formula C12H10BrN3O5 and a molecular weight of 356.13 g/mol. Its IUPAC name is 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
PubChem CID66061545
Molecular FormulaC12H10BrN3O5
Molecular Weight356.13 g/mol
Exact Mass354.98
IUPAC Name4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H10BrN3O5/c1-6-11(18)14-10(17)5-15(6)12(19)8-4-7(16(20)21)2-3-9(8)13/h2-4,6H,5H2,1H3,(H,14,17,18)
InChIKeyRKQLGIXRBQDNJC-UHFFFAOYSA-N
XLogP0.84
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66063304
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
CID 66063560
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
4-(2-chloro-3-nitropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione
CID 66060821
1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63100807
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
4-(2,4-dimethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061744
4-(2,5-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061958
4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
4-(2,5-difluorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66063081
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione (CID 66061545) is 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione?
The InChIKey is RKQLGIXRBQDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O5/c1-6-11(18)14-10(17)5-15(6)12(19)8-4-7(16(20)21)2-3-9(8)13/h2-4,6H,5H2,1H3,(H,14,17,18).
What are the key properties of 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione?
4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione has a molecular weight of 356.13 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).