1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one

C12H15N3O3 — CID 156824660

IUPAC1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one
SMILESCN1CC(c2ccc([N+](=O)[O-])cc2)N(C)CC1=O
InChIInChI=1S/C12H15N3O3/c1-13-8-12(16)14(2)7-11(13)9-3-5-10(6-4-9)15(17)18/h3-6,11H,7-8H2,1-2H3
InChIKeyVEHSAPOGCDMHHU-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.04
Rot. Bonds2

About 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one

1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one (PubChem CID 156824660) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one.

Molecular Properties

Compound Name1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one
PubChem CID156824660
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one
SMILESCN1CC(c2ccc([N+](=O)[O-])cc2)N(C)CC1=O
InChIInChI=1S/C12H15N3O3/c1-13-8-12(16)14(2)7-11(13)9-3-5-10(6-4-9)15(17)18/h3-6,11H,7-8H2,1-2H3
InChIKeyVEHSAPOGCDMHHU-UHFFFAOYSA-N
XLogP1.04
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.04
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

1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 13457926
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
(6S)-4-tert-butyl-6-(4-nitrophenyl)morpholin-3-one
CID 67351700
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
1-methyl-5-(2-methyl-5-nitroanilino)piperidin-2-one
CID 64667196
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone
CID 101493406

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one?
The IUPAC name of 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one (CID 156824660) is 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one.
What is the SMILES notation for 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one?
The canonical SMILES for 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one is CN1CC(c2ccc([N+](=O)[O-])cc2)N(C)CC1=O.
What is the InChIKey of 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one?
The InChIKey is VEHSAPOGCDMHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-13-8-12(16)14(2)7-11(13)9-3-5-10(6-4-9)15(17)18/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one?
1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one is sourced from PubChem (CID 156824660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).