4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one

C12H14BrN3O3 — CID 63600740

IUPAC4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O3/c1-12(2)11(17)14-5-6-15(12)9-4-3-8(13)7-10(9)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,17)
InChIKeyNPEWVCQNHUEJLK-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.07
Rot. Bonds2

About 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one

4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63600740) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
PubChem CID63600740
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O3/c1-12(2)11(17)14-5-6-15(12)9-4-3-8(13)7-10(9)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,17)
InChIKeyNPEWVCQNHUEJLK-UHFFFAOYSA-N
XLogP2.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one (CID 63600740) is 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is NPEWVCQNHUEJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-12(2)11(17)14-5-6-15(12)9-4-3-8(13)7-10(9)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one?
4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 328.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63600740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).