2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile

C16H18N2O — CID 142587334

IUPAC2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile
SMILESC/C=C1\C(=O)CC2(CCCCC2)CC1=C(C#N)C#N
InChIInChI=1S/C16H18N2O/c1-2-13-14(12(10-17)11-18)8-16(9-15(13)19)6-4-3-5-7-16/h2H,3-9H2,1H3/b13-2-
InChIKeyJZEDNUFSBGJJHT-SILLCRNTSA-N
MW254.33 g/mol
LogP3.59
Rot. Bonds

About 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile

2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile (PubChem CID 142587334) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile
PubChem CID142587334
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile
SMILESC/C=C1\C(=O)CC2(CCCCC2)CC1=C(C#N)C#N
InChIInChI=1S/C16H18N2O/c1-2-13-14(12(10-17)11-18)8-16(9-15(13)19)6-4-3-5-7-16/h2H,3-9H2,1H3/b13-2-
InChIKeyJZEDNUFSBGJJHT-SILLCRNTSA-N
XLogP3.59
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-azaspiro[5.6]dodecane-2,4-dione
CID 46911960
1-spiro[3.5]nonan-2-ylidenepropan-2-one
CID 130030903
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[1-(3-oxo-2-azaspiro[4.5]decan-2-yl)ethyl]-2-azaspiro[4.5]decan-3-one
CID 67136329
3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)pentanenitrile
CID 62646537
3-ethyl-3-azaspiro[5.5]undecane-2,4-dione
CID 19814204
(4E)-4-ethylidenespiro[4.5]decan-3-one
CID 14969052
N-[(E)-(2-hydroxy-4-oxospiro[5.5]undec-2-en-3-yl)methylideneamino]cyclopentanecarboxamide
CID 136576671
N-[(2-hydroxy-4-oxospiro[5.5]undec-2-en-3-yl)methylideneamino]cyclopentanecarboxamide
CID 136741758
2-hydroxy-3-[(5-hydroxynaphthalen-1-yl)iminomethyl]spiro[5.5]undec-2-en-4-one
CID 136579266
spiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-1-one
CID 176640105
2-(3-azaspiro[5.5]undecane-3-carbonyl)butanenitrile
CID 62930586

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile (CID 142587334) is 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile is C/C=C1\C(=O)CC2(CCCCC2)CC1=C(C#N)C#N.
What is the InChIKey of 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile?
The InChIKey is JZEDNUFSBGJJHT-SILLCRNTSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-13-14(12(10-17)11-18)8-16(9-15(13)19)6-4-3-5-7-16/h2H,3-9H2,1H3/b13-2-.
What are the key properties of 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile?
2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile has a molecular weight of 254.33 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-ethylidene-4-oxospiro[5.5]undecan-2-ylidene]propanedinitrile is sourced from PubChem (CID 142587334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).