[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C17H19N3O6 — CID 8605099

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19N3O6/c1-13(21)18-8-10-19(11-9-18)16(22)12-26-17(23)7-6-14-4-2-3-5-15(14)20(24)25/h2-7H,8-12H2,1H3/b7-6+
InChIKeyURPNDRWVLNBNFW-VOTSOKGWSA-N
MW361.35 g/mol
LogP0.84
Rot. Bonds5

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 8605099) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID8605099
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19N3O6/c1-13(21)18-8-10-19(11-9-18)16(22)12-26-17(23)7-6-14-4-2-3-5-15(14)20(24)25/h2-7H,8-12H2,1H3/b7-6+
InChIKeyURPNDRWVLNBNFW-VOTSOKGWSA-N
XLogP0.84
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 8605099) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is URPNDRWVLNBNFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-13(21)18-8-10-19(11-9-18)16(22)12-26-17(23)7-6-14-4-2-3-5-15(14)20(24)25/h2-7H,8-12H2,1H3/b7-6+.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 361.35 g/mol, XLogP of 0.84, 5 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] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8605099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).