[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate

C12H18N2O4 — CID 163501782

IUPAC[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate
SMILESCC(=O)OCC(=C1CC2(CCCC2)CN1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(15)18-7-11(14(16)17)10-6-12(8-13-10)4-2-3-5-12/h13H,2-8H2,1H3
InChIKeyCVJWZICXQRVXRB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.59
Rot. Bonds3

About [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate

[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate (PubChem CID 163501782) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate.

Molecular Properties

Compound Name[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate
PubChem CID163501782
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate
SMILESCC(=O)OCC(=C1CC2(CCCC2)CN1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(15)18-7-11(14(16)17)10-6-12(8-13-10)4-2-3-5-12/h13H,2-8H2,1H3
InChIKeyCVJWZICXQRVXRB-UHFFFAOYSA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroacetate
CID 140764880
2-nitroprop-2-enyl acetate
CID 12651545
(1-methylcyclodecyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757971
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
2-methylprop-2-enyl 1-methylcyclohexane-1-carboxylate
CID 171620113
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 68781991
8-ethyl-6,8-diazaspiro[3.6]decane-7,9-dione
CID 81167523
2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate
CID 171620099
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322
[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
CID 11074730

Frequently Asked Questions

What is the IUPAC name of [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate?
The IUPAC name of [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate (CID 163501782) is [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate.
What is the SMILES notation for [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate?
The canonical SMILES for [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate is CC(=O)OCC(=C1CC2(CCCC2)CN1)[N+](=O)[O-].
What is the InChIKey of [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate?
The InChIKey is CVJWZICXQRVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(15)18-7-11(14(16)17)10-6-12(8-13-10)4-2-3-5-12/h13H,2-8H2,1H3.
What are the key properties of [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate?
[2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate 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 [2-(2-azaspiro[4.4]nonan-3-ylidene)-2-nitroethyl] acetate is sourced from PubChem (CID 163501782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).