[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate

C15H17N3O6 — CID 7768777

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H17N3O6/c1-11(19)16-5-7-17(8-6-16)14(20)10-24-15(21)12-3-2-4-13(9-12)18(22)23/h2-4,9H,5-8,10H2,1H3
InChIKeyFSCFMDGIHJNFPE-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.44
Rot. Bonds4

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7768777) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
PubChem CID7768777
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H17N3O6/c1-11(19)16-5-7-17(8-6-16)14(20)10-24-15(21)12-3-2-4-13(9-12)18(22)23/h2-4,9H,5-8,10H2,1H3
InChIKeyFSCFMDGIHJNFPE-UHFFFAOYSA-N
XLogP0.44
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-nitrobenzoate
CID 8647221
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate (CID 7768777) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate is CC(=O)N1CCN(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is FSCFMDGIHJNFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-11(19)16-5-7-17(8-6-16)14(20)10-24-15(21)12-3-2-4-13(9-12)18(22)23/h2-4,9H,5-8,10H2,1H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 335.32 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7768777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).