4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane

C12H21NNiO3 — CID 59426868

IUPAC4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane
SMILESO=C=NCCC[C-]=O.[CH2-]CCCOCCC.[Ni+2]
InChIInChI=1S/C7H15O.C5H6NO2.Ni/c1-3-5-7-8-6-4-2;7-4-2-1-3-6-5-8;/h1,3-7H2,2H3;1-3H2;/q2*-1;+2
InChIKeyUAVAAAZRPGDBSA-UHFFFAOYSA-N
MW286.00 g/mol
LogP2.24
Rot. Bonds9

About 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane

4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane (PubChem CID 59426868) has the molecular formula C12H21NNiO3 and a molecular weight of 286.00 g/mol. Its IUPAC name is 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane.

Molecular Properties

Compound Name4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane
PubChem CID59426868
Molecular FormulaC12H21NNiO3
Molecular Weight286.00 g/mol
Exact Mass285.09
IUPAC Name4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane
SMILESO=C=NCCC[C-]=O.[CH2-]CCCOCCC.[Ni+2]
InChIInChI=1S/C7H15O.C5H6NO2.Ni/c1-3-5-7-8-6-4-2;7-4-2-1-3-6-5-8;/h1,3-7H2,2H3;1-3H2;/q2*-1;+2
InChIKeyUAVAAAZRPGDBSA-UHFFFAOYSA-N
XLogP2.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.00
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

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CID 155127883
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
chloroethene;1-(2-isocyanatoethoxy)pentane
CID 174693218
1-isocyanatodotriacontane
CID 87857577
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
CID 173164539
CID 173164539
1-[2-[2-[2-(2-nitrosoethoxy)ethoxy]ethoxy]ethoxy]propane
CID 123279605
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
CID 174923559

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane?
The IUPAC name of 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane (CID 59426868) is 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane.
What is the SMILES notation for 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane?
The canonical SMILES for 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane is O=C=NCCC[C-]=O.[CH2-]CCCOCCC.[Ni+2].
What is the InChIKey of 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane?
The InChIKey is UAVAAAZRPGDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O.C5H6NO2.Ni/c1-3-5-7-8-6-4-2;7-4-2-1-3-6-5-8;/h1,3-7H2,2H3;1-3H2;/q2*-1;+2.
What are the key properties of 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane?
4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane has a molecular weight of 286.00 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutan-1-one;nickel(2+);1-propoxybutane is sourced from PubChem (CID 59426868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).