copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite

C12H15CuN3O3 — CID 139128439

IUPACcopper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite
SMILESCC(/C=C(\[O-])c1ccccc1)=N\CCN.O=N[O-].[Cu+2]
InChIInChI=1S/C12H16N2O.Cu.HNO2/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11;;2-1-3/h2-6,9,15H,7-8,13H2,1H3;;(H,2,3)/q;+2;/p-2/b12-9-,14-10+;;
InChIKeyXYUSDFSPTRNJSW-DKGCYSSOSA-L
MW312.82 g/mol
LogP1.06
Rot. Bonds4

About copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite

copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite (PubChem CID 139128439) has the molecular formula C12H15CuN3O3 and a molecular weight of 312.82 g/mol. Its IUPAC name is copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite.

Molecular Properties

Compound Namecopper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite
PubChem CID139128439
Molecular FormulaC12H15CuN3O3
Molecular Weight312.82 g/mol
Exact Mass312.04
IUPAC Namecopper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite
SMILESCC(/C=C(\[O-])c1ccccc1)=N\CCN.O=N[O-].[Cu+2]
InChIInChI=1S/C12H16N2O.Cu.HNO2/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11;;2-1-3/h2-6,9,15H,7-8,13H2,1H3;;(H,2,3)/q;+2;/p-2/b12-9-,14-10+;;
InChIKeyXYUSDFSPTRNJSW-DKGCYSSOSA-L
XLogP1.06
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite?
The IUPAC name of copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite (CID 139128439) is copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite.
What is the SMILES notation for copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite?
The canonical SMILES for copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite is CC(/C=C(\[O-])c1ccccc1)=N\CCN.O=N[O-].[Cu+2].
What is the InChIKey of copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite?
The InChIKey is XYUSDFSPTRNJSW-DKGCYSSOSA-L. The full InChI is InChI=1S/C12H16N2O.Cu.HNO2/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11;;2-1-3/h2-6,9,15H,7-8,13H2,1H3;;(H,2,3)/q;+2;/p-2/b12-9-,14-10+;;.
What are the key properties of copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite?
copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite has a molecular weight of 312.82 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(Z)-3-(2-aminoethylimino)-1-phenylbut-1-en-1-olate;nitrite is sourced from PubChem (CID 139128439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).