[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone

C15H19N3O4 — CID 2861887

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O4/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h3-6,14H,1-2,7-11H2
InChIKeyDRQZPISSQSYBPI-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.42
Rot. Bonds3

About [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 2861887) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID2861887
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O4/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h3-6,14H,1-2,7-11H2
InChIKeyDRQZPISSQSYBPI-UHFFFAOYSA-N
XLogP1.42
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
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

oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
[4-(4-hydroxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47098482
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
CID 29092174
N-[4-[4-(oxolane-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 113078283
oxolan-2-yl-[4-(4-phenoxyphenyl)piperazin-1-yl]methanone
CID 110662200
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 113004957
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 43461892

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone (CID 2861887) is [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is DRQZPISSQSYBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-15(14-2-1-11-22-14)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(20)21/h3-6,14H,1-2,7-11H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 305.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 2861887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).