2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C13H17N3O4 — CID 2907489

IUPAC2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O4/c1-20-10-13(17)15-8-6-14(7-9-15)11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3
InChIKeyWXAPYWRUSPUIAW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.89
Rot. Bonds4

About 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2907489) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2907489
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O4/c1-20-10-13(17)15-8-6-14(7-9-15)11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3
InChIKeyWXAPYWRUSPUIAW-UHFFFAOYSA-N
XLogP0.89
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2907489) is 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is WXAPYWRUSPUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-10-13(17)15-8-6-14(7-9-15)11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3.
What are the key properties of 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 279.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2907489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).