ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate

C12H18N2O4 — CID 140764880

IUPACethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate
SMILESCCOC(=O)/C(=C1/CC2(CCCC2)CN1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-2-18-11(15)10(14(16)17)9-7-12(8-13-9)5-3-4-6-12/h13H,2-8H2,1H3/b10-9+
InChIKeyIYSSMJUJSGGVFB-MDZDMXLPSA-N
MW254.29 g/mol
LogP1.59
Rot. Bonds3

About ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate

ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate (PubChem CID 140764880) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate
PubChem CID140764880
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate
SMILESCCOC(=O)/C(=C1/CC2(CCCC2)CN1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-2-18-11(15)10(14(16)17)9-7-12(8-13-9)5-3-4-6-12/h13H,2-8H2,1H3/b10-9+
InChIKeyIYSSMJUJSGGVFB-MDZDMXLPSA-N
XLogP1.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate
CID 163501782
methyl (2S,5E)-5-(2-ethoxy-1-nitro-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 98010239
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
CID 11439046
ethyl 2-azaspiro[4.4]nonane-3-carboxylate
CID 22154621
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471344
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
CID 138478802
butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide
CID 21416565
ethyl 8-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 118385691

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate?
The IUPAC name of ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate (CID 140764880) is ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate.
What is the SMILES notation for ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate?
The canonical SMILES for ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate is CCOC(=O)/C(=C1/CC2(CCCC2)CN1)[N+](=O)[O-].
What is the InChIKey of ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate?
The InChIKey is IYSSMJUJSGGVFB-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-18-11(15)10(14(16)17)9-7-12(8-13-9)5-3-4-6-12/h13H,2-8H2,1H3/b10-9+.
What are the key properties of ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate?
ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate has a molecular weight of 254.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate is sourced from PubChem (CID 140764880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).