copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate

C15H19CuN3O2 — CID 139155740

IUPACcopper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate
SMILESCC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.[Cu+2].[N-]=C=O
InChIInChI=1S/C14H20N2O.CNO.Cu/c1-12(15-9-10-16(2)3)11-14(17)13-7-5-4-6-8-13;2-1-3;/h4-8,11,17H,9-10H2,1-3H3;;/q;-1;+2/p-1/b14-11-,15-12+;;
InChIKeySNWZJKAOAJFBAY-LTXLZYJVSA-M
MW336.88 g/mol
LogP1.30
Rot. Bonds5

About copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate

copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate (PubChem CID 139155740) has the molecular formula C15H19CuN3O2 and a molecular weight of 336.88 g/mol. Its IUPAC name is copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate.

Molecular Properties

Compound Namecopper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate
PubChem CID139155740
Molecular FormulaC15H19CuN3O2
Molecular Weight336.88 g/mol
Exact Mass336.08
IUPAC Namecopper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate
SMILESCC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.[Cu+2].[N-]=C=O
InChIInChI=1S/C14H20N2O.CNO.Cu/c1-12(15-9-10-16(2)3)11-14(17)13-7-5-4-6-8-13;2-1-3;/h4-8,11,17H,9-10H2,1-3H3;;/q;-1;+2/p-1/b14-11-,15-12+;;
InChIKeySNWZJKAOAJFBAY-LTXLZYJVSA-M
XLogP1.30
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.88
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate?
The IUPAC name of copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate (CID 139155740) is copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate.
What is the SMILES notation for copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate?
The canonical SMILES for copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate is CC(/C=C(\[O-])c1ccccc1)=N\CCN(C)C.[Cu+2].[N-]=C=O.
What is the InChIKey of copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate?
The InChIKey is SNWZJKAOAJFBAY-LTXLZYJVSA-M. The full InChI is InChI=1S/C14H20N2O.CNO.Cu/c1-12(15-9-10-16(2)3)11-14(17)13-7-5-4-6-8-13;2-1-3;/h4-8,11,17H,9-10H2,1-3H3;;/q;-1;+2/p-1/b14-11-,15-12+;;.
What are the key properties of copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate?
copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate has a molecular weight of 336.88 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(Z)-3-[2-(dimethylamino)ethylimino]-1-phenylbut-1-en-1-olate;isocyanate is sourced from PubChem (CID 139155740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).