4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

C14H19N3O4 — CID 79203278

IUPAC4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCO)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c18-11-1-2-14(19)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(20)21/h3-6,18H,1-2,7-11H2
InChIKeyZPXRYZDOFJXUCL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.02
Rot. Bonds5

About 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 79203278) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID79203278
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCO)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c18-11-1-2-14(19)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(20)21/h3-6,18H,1-2,7-11H2
InChIKeyZPXRYZDOFJXUCL-UHFFFAOYSA-N
XLogP1.02
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
4-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 167913460
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (CID 79203278) is 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is O=C(CCCO)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is ZPXRYZDOFJXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-11-1-2-14(19)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(20)21/h3-6,18H,1-2,7-11H2.
What are the key properties of 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 293.32 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 79203278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).