4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one

C13H14ClN3O4 — CID 63659145

IUPAC4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O4/c1-13(2)12(19)15-6-7-16(13)11(18)10-8(14)4-3-5-9(10)17(20)21/h3-5H,6-7H2,1-2H3,(H,15,19)
InChIKeyMMGKUHGMXGKBSV-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.60
Rot. Bonds2

About 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one

4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63659145) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
PubChem CID63659145
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O4/c1-13(2)12(19)15-6-7-16(13)11(18)10-8(14)4-3-5-9(10)17(20)21/h3-5H,6-7H2,1-2H3,(H,15,19)
InChIKeyMMGKUHGMXGKBSV-UHFFFAOYSA-N
XLogP1.60
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.60
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'}

Analyze 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one 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-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
4-(2,3-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63361938
4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63602844
4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63606868
2-chloro-6-nitrobenzoic acid
CID 170923318
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-[2-(2-chloro-6-fluorophenyl)acetyl]-3,3-dimethylpiperazin-2-one
CID 63362537
3,3-dimethyl-4-(1H-pyrrole-2-carbonyl)piperazin-2-one
CID 63606368
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
4-(6-chloro-3-nitro-2-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 63608150
4-(4-benzylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863809

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one (CID 63659145) is 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is MMGKUHGMXGKBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-13(2)12(19)15-6-7-16(13)11(18)10-8(14)4-3-5-9(10)17(20)21/h3-5H,6-7H2,1-2H3,(H,15,19).
What are the key properties of 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 311.73 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63659145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).