copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite

C13H17CuN3O3 — CID 139128437

IUPACcopper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite
SMILESCC(/C=C(\[O-])c1ccccc1)=N\C[C@H](C)N.O=N[O-].[Cu+2]
InChIInChI=1S/C13H18N2O.Cu.HNO2/c1-10(14)9-15-11(2)8-13(16)12-6-4-3-5-7-12;;2-1-3/h3-8,10,16H,9,14H2,1-2H3;;(H,2,3)/q;+2;/p-2/b13-8-,15-11+;;/t10-;;/m0../s1
InChIKeyFBWATPHBZNAXPT-XWFXSTDESA-L
MW326.84 g/mol
LogP1.44
Rot. Bonds4

About copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite

copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite (PubChem CID 139128437) has the molecular formula C13H17CuN3O3 and a molecular weight of 326.84 g/mol. Its IUPAC name is copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite.

Molecular Properties

Compound Namecopper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite
PubChem CID139128437
Molecular FormulaC13H17CuN3O3
Molecular Weight326.84 g/mol
Exact Mass326.06
IUPAC Namecopper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite
SMILESCC(/C=C(\[O-])c1ccccc1)=N\C[C@H](C)N.O=N[O-].[Cu+2]
InChIInChI=1S/C13H18N2O.Cu.HNO2/c1-10(14)9-15-11(2)8-13(16)12-6-4-3-5-7-12;;2-1-3/h3-8,10,16H,9,14H2,1-2H3;;(H,2,3)/q;+2;/p-2/b13-8-,15-11+;;/t10-;;/m0../s1
InChIKeyFBWATPHBZNAXPT-XWFXSTDESA-L
XLogP1.44
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 51.44
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-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite?
The IUPAC name of copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite (CID 139128437) is copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite.
What is the SMILES notation for copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite?
The canonical SMILES for copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite is CC(/C=C(\[O-])c1ccccc1)=N\C[C@H](C)N.O=N[O-].[Cu+2].
What is the InChIKey of copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite?
The InChIKey is FBWATPHBZNAXPT-XWFXSTDESA-L. The full InChI is InChI=1S/C13H18N2O.Cu.HNO2/c1-10(14)9-15-11(2)8-13(16)12-6-4-3-5-7-12;;2-1-3/h3-8,10,16H,9,14H2,1-2H3;;(H,2,3)/q;+2;/p-2/b13-8-,15-11+;;/t10-;;/m0../s1.
What are the key properties of copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite?
copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite has a molecular weight of 326.84 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(Z)-3-[(2S)-2-aminopropyl]imino-1-phenylbut-1-en-1-olate;nitrite is sourced from PubChem (CID 139128437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).