ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate

C8H12N2O3 — CID 45099884

IUPACethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CNC(=O)CN1
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)3-6-4-10-7(11)5-9-6/h3,9H,2,4-5H2,1H3,(H,10,11)/b6-3+
InChIKeyKKCWWMYBPGHAPQ-ZZXKWVIFSA-N
MW184.19 g/mol
LogP-0.85
Rot. Bonds2

About ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate

ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate (PubChem CID 45099884) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate
PubChem CID45099884
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CNC(=O)CN1
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)3-6-4-10-7(11)5-9-6/h3,9H,2,4-5H2,1H3,(H,10,11)/b6-3+
InChIKeyKKCWWMYBPGHAPQ-ZZXKWVIFSA-N
XLogP-0.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
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ethyl (2Z)-2-(5-methylazepan-2-ylidene)acetate
CID 11159920
ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
CID 171369976
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
CID 12748855
ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate
CID 143748017
ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl propanoate;imidazolidine-2,4-dione
CID 174888104
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
CID 130201757

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate (CID 45099884) is ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate is CCOC(=O)/C=C1\CNC(=O)CN1.
What is the InChIKey of ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate?
The InChIKey is KKCWWMYBPGHAPQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-13-8(12)3-6-4-10-7(11)5-9-6/h3,9H,2,4-5H2,1H3,(H,10,11)/b6-3+.
What are the key properties of ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate?
ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate has a molecular weight of 184.19 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate is sourced from PubChem (CID 45099884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).