[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate

C16H18ClN3O5 — CID 9080723

IUPAC[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18ClN3O5/c1-2-3-16(22)25-11-15(21)19-8-6-18(7-9-19)13-5-4-12(17)10-14(13)20(23)24/h2-5,10H,6-9,11H2,1H3/b3-2+
InChIKeyQPZGKERCRVOHAW-NSCUHMNNSA-N
MW367.79 g/mol
LogP2.02
Rot. Bonds5

About [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate

[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 9080723) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
PubChem CID9080723
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Name[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18ClN3O5/c1-2-3-16(22)25-11-15(21)19-8-6-18(7-9-19)13-5-4-12(17)10-14(13)20(23)24/h2-5,10H,6-9,11H2,1H3/b3-2+
InChIKeyQPZGKERCRVOHAW-NSCUHMNNSA-N
XLogP2.02
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.02
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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Related Compounds

[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55635325
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate (CID 9080723) is [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is QPZGKERCRVOHAW-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-2-3-16(22)25-11-15(21)19-8-6-18(7-9-19)13-5-4-12(17)10-14(13)20(23)24/h2-5,10H,6-9,11H2,1H3/b3-2+.
What are the key properties of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate?
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 367.79 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 9080723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).