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

C18H22N2NiO4 — CID 5475143

IUPACbis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC=C/C1=C/NCCO.O=C1C=CC=C/C1=C/NCCO.[Ni]
InChIInChI=1S/2C9H11NO2.Ni/c2*11-6-5-10-7-8-3-1-2-4-9(8)12;/h2*1-4,7,10-11H,5-6H2;/b2*8-7-;
InChIKeyQVPVYJWHUGWMJQ-ATMONBRVSA-N
MW389.08 g/mol
LogP0.29
Rot. Bonds6

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

bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 5475143) has the molecular formula C18H22N2NiO4 and a molecular weight of 389.08 g/mol. Its IUPAC name is bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

Compound Namebis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
PubChem CID5475143
Molecular FormulaC18H22N2NiO4
Molecular Weight389.08 g/mol
Exact Mass388.09
IUPAC Namebis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC=C/C1=C/NCCO.O=C1C=CC=C/C1=C/NCCO.[Ni]
InChIInChI=1S/2C9H11NO2.Ni/c2*11-6-5-10-7-8-3-1-2-4-9(8)12;/h2*1-4,7,10-11H,5-6H2;/b2*8-7-;
InChIKeyQVPVYJWHUGWMJQ-ATMONBRVSA-N
XLogP0.29
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.08
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The IUPAC name of bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 5475143) is bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.
What is the SMILES notation for bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The canonical SMILES for bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is O=C1C=CC=C/C1=C/NCCO.O=C1C=CC=C/C1=C/NCCO.[Ni].
What is the InChIKey of bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The InChIKey is QVPVYJWHUGWMJQ-ATMONBRVSA-N. The full InChI is InChI=1S/2C9H11NO2.Ni/c2*11-6-5-10-7-8-3-1-2-4-9(8)12;/h2*1-4,7,10-11H,5-6H2;/b2*8-7-;.
What are the key properties of bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 389.08 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[(2-hydroxyethylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 5475143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).