dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate

C17H21BN2NiO2 — CID 139110423

IUPACdimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].C[B-](C)(c1ccccn1)c1ccccn1.[Ni+2]
InChIInChI=1S/C12H14BN2.C5H8O2.Ni/c1-13(2,11-7-3-5-9-14-11)12-8-4-6-10-15-12;1-4(6)3-5(2)7;/h3-10H,1-2H3;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyNHRUAUHYQGFPIF-LWFKIUJUSA-M
MW354.87 g/mol
LogP1.14
Rot. Bonds3

About dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate

dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate (PubChem CID 139110423) has the molecular formula C17H21BN2NiO2 and a molecular weight of 354.87 g/mol. Its IUPAC name is dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Namedimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate
PubChem CID139110423
Molecular FormulaC17H21BN2NiO2
Molecular Weight354.87 g/mol
Exact Mass354.10
IUPAC Namedimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].C[B-](C)(c1ccccn1)c1ccccn1.[Ni+2]
InChIInChI=1S/C12H14BN2.C5H8O2.Ni/c1-13(2,11-7-3-5-9-14-11)12-8-4-6-10-15-12;1-4(6)3-5(2)7;/h3-10H,1-2H3;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyNHRUAUHYQGFPIF-LWFKIUJUSA-M
XLogP1.14
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate?
The IUPAC name of dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate (CID 139110423) is dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate.
What is the SMILES notation for dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate?
The canonical SMILES for dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].C[B-](C)(c1ccccn1)c1ccccn1.[Ni+2].
What is the InChIKey of dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate?
The InChIKey is NHRUAUHYQGFPIF-LWFKIUJUSA-M. The full InChI is InChI=1S/C12H14BN2.C5H8O2.Ni/c1-13(2,11-7-3-5-9-14-11)12-8-4-6-10-15-12;1-4(6)3-5(2)7;/h3-10H,1-2H3;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;.
What are the key properties of dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate?
dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate has a molecular weight of 354.87 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dipyridin-2-yl)boranuide;nickel(2+);(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 139110423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).