bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel

C22H30N2NiO4 — CID 5475139

IUPACbis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESCCC(CO)N/C=C1/C=CC=CC1=O.CCC(CO)N/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/2C11H15NO2.Ni/c2*1-2-10(8-13)12-7-9-5-3-4-6-11(9)14;/h2*3-7,10,12-13H,2,8H2,1H3;/b2*9-7-;
InChIKeyXFAXBLBMFFKHLX-LHSHWCRNSA-N
MW445.19 g/mol
LogP1.85
Rot. Bonds8

About bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel

bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 5475139) has the molecular formula C22H30N2NiO4 and a molecular weight of 445.19 g/mol. Its IUPAC name is bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

Compound Namebis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
PubChem CID5475139
Molecular FormulaC22H30N2NiO4
Molecular Weight445.19 g/mol
Exact Mass444.16
IUPAC Namebis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESCCC(CO)N/C=C1/C=CC=CC1=O.CCC(CO)N/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/2C11H15NO2.Ni/c2*1-2-10(8-13)12-7-9-5-3-4-6-11(9)14;/h2*3-7,10,12-13H,2,8H2,1H3;/b2*9-7-;
InChIKeyXFAXBLBMFFKHLX-LHSHWCRNSA-N
XLogP1.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.19
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The IUPAC name of bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 5475139) is bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.
What is the SMILES notation for bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The canonical SMILES for bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is CCC(CO)N/C=C1/C=CC=CC1=O.CCC(CO)N/C=C1/C=CC=CC1=O.[Ni].
What is the InChIKey of bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The InChIKey is XFAXBLBMFFKHLX-LHSHWCRNSA-N. The full InChI is InChI=1S/2C11H15NO2.Ni/c2*1-2-10(8-13)12-7-9-5-3-4-6-11(9)14;/h2*3-7,10,12-13H,2,8H2,1H3;/b2*9-7-;.
What are the key properties of bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 445.19 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[(1-hydroxybutan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 5475139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).