manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate

C16H19MnN2O4S — CID 139086188

IUPACmanganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Mn+3].[N-]=C=S.c1ccncc1
InChIInChI=1S/C5H5N.2C5H8O2.CNS.Mn/c1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;2-1-3;/h1-5H;2*3,6H,1-2H3;;/q;;;-1;+3/p-2/b;2*4-3-;;
InChIKeyRAONTNNSFWOYSB-GLPMUSQESA-L
MW390.34 g/mol
LogP1.42
Rot. Bonds2

About manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate

manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate (PubChem CID 139086188) has the molecular formula C16H19MnN2O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate.

Molecular Properties

Compound Namemanganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate
PubChem CID139086188
Molecular FormulaC16H19MnN2O4S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Namemanganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Mn+3].[N-]=C=S.c1ccncc1
InChIInChI=1S/C5H5N.2C5H8O2.CNS.Mn/c1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;2-1-3;/h1-5H;2*3,6H,1-2H3;;/q;;;-1;+3/p-2/b;2*4-3-;;
InChIKeyRAONTNNSFWOYSB-GLPMUSQESA-L
XLogP1.42
TPSA115.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3'-bipyridinium, 1'-(3-(dimethylamino)propyl)-6'-hydroxy-4'-methyl-2'-oxo-, inner salt
CID 14669967
(3E,5E,7E,9E)-10-(3-Pyridinyl)-3,5,7,9-decatetraen-2-one
CID 10944128
(3E)-4-(pyridin-2-yl)but-3-en-2-one
CID 11159386
(1E,3E,6E,8E)-1,9-dipyridin-3-ylnona-1,3,6,8-tetraen-5-one
CID 155530786
(1E,3E,6E,8E)-1,9-dipyridin-2-ylnona-1,3,6,8-tetraen-5-one
CID 155555038
Tetrakis(mu-(acetato-kappaO:kappaO'))bis(pyridine)dicopper
CID 203800
1-Pyridin-1-ium-1-ylpropan-2-one
CID 408049
4-(Pyridin-3-yl)but-3-en-2-one
CID 5708887
cobalt(2+);tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1-tetradecylpyridin-1-ium
CID 139182362
copper;(NE)-N-(pyridin-4-ylmethylidene)hydroxylamine;bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342574
Pyridine methyl ketone
CID 21978327
Pyridine;1,1,1-trifluoropropan-2-one
CID 175324748

Frequently Asked Questions

What is the IUPAC name of manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate?
The IUPAC name of manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate (CID 139086188) is manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate.
What is the SMILES notation for manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate?
The canonical SMILES for manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Mn+3].[N-]=C=S.c1ccncc1.
What is the InChIKey of manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate?
The InChIKey is RAONTNNSFWOYSB-GLPMUSQESA-L. The full InChI is InChI=1S/C5H5N.2C5H8O2.CNS.Mn/c1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;2-1-3;/h1-5H;2*3,6H,1-2H3;;/q;;;-1;+3/p-2/b;2*4-3-;;.
What are the key properties of manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate?
manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate has a molecular weight of 390.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);bis((Z)-4-oxopent-2-en-2-olate);pyridine;isothiocyanate is sourced from PubChem (CID 139086188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).