3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one

C15H19N3O3 — CID 9161129

IUPAC3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O3/c1-12(2)11-15(19)17-9-7-16(8-10-17)13-3-5-14(6-4-13)18(20)21/h3-6,11H,7-10H2,1-2H3
InChIKeyFSIGPOCFVOSKCH-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.21
Rot. Bonds3

About 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one

3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 9161129) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
PubChem CID9161129
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O3/c1-12(2)11-15(19)17-9-7-16(8-10-17)13-3-5-14(6-4-13)18(20)21/h3-6,11H,7-10H2,1-2H3
InChIKeyFSIGPOCFVOSKCH-UHFFFAOYSA-N
XLogP2.21
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one (CID 9161129) is 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is FSIGPOCFVOSKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-12(2)11-15(19)17-9-7-16(8-10-17)13-3-5-14(6-4-13)18(20)21/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one?
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 289.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 9161129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).