[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate

C14H17N3O5 — CID 3937605

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O5/c1-11(18)22-10-14(19)16-8-6-15(7-9-16)12-2-4-13(5-3-12)17(20)21/h2-5H,6-10H2,1H3
InChIKeyPLPHEDJTWDJYOJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.81
Rot. Bonds4

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 3937605) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID3937605
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O5/c1-11(18)22-10-14(19)16-8-6-15(7-9-16)12-2-4-13(5-3-12)17(20)21/h2-5H,6-10H2,1H3
InChIKeyPLPHEDJTWDJYOJ-UHFFFAOYSA-N
XLogP0.81
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate (CID 3937605) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is PLPHEDJTWDJYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-11(18)22-10-14(19)16-8-6-15(7-9-16)12-2-4-13(5-3-12)17(20)21/h2-5H,6-10H2,1H3.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 307.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 3937605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).