6-iminocyclohexa-2,4-dien-1-one;nickel

C6H5NNiO — CID 174698833

IUPAC6-iminocyclohexa-2,4-dien-1-one;nickel
SMILES[H]/N=C1\C=CC=CC1=O.[Ni]
InChIInChI=1S/C6H5NO.Ni/c7-5-3-1-2-4-6(5)8;/h1-4,7H;/b7-5+;
InChIKeyIJWJPWZVVBHHTL-GZOLSCHFSA-N
MW165.81 g/mol
LogP0.70
Rot. Bonds

About 6-iminocyclohexa-2,4-dien-1-one;nickel

6-iminocyclohexa-2,4-dien-1-one;nickel (PubChem CID 174698833) has the molecular formula C6H5NNiO and a molecular weight of 165.81 g/mol. Its IUPAC name is 6-iminocyclohexa-2,4-dien-1-one;nickel.

Molecular Properties

Compound Name6-iminocyclohexa-2,4-dien-1-one;nickel
PubChem CID174698833
Molecular FormulaC6H5NNiO
Molecular Weight165.81 g/mol
Exact Mass164.97
IUPAC Name6-iminocyclohexa-2,4-dien-1-one;nickel
SMILES[H]/N=C1\C=CC=CC1=O.[Ni]
InChIInChI=1S/C6H5NO.Ni/c7-5-3-1-2-4-6(5)8;/h1-4,7H;/b7-5+;
InChIKeyIJWJPWZVVBHHTL-GZOLSCHFSA-N
XLogP0.70
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.81
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iminocyclohexa-2,4-dien-1-one;nickel?
The IUPAC name of 6-iminocyclohexa-2,4-dien-1-one;nickel (CID 174698833) is 6-iminocyclohexa-2,4-dien-1-one;nickel.
What is the SMILES notation for 6-iminocyclohexa-2,4-dien-1-one;nickel?
The canonical SMILES for 6-iminocyclohexa-2,4-dien-1-one;nickel is [H]/N=C1\C=CC=CC1=O.[Ni].
What is the InChIKey of 6-iminocyclohexa-2,4-dien-1-one;nickel?
The InChIKey is IJWJPWZVVBHHTL-GZOLSCHFSA-N. The full InChI is InChI=1S/C6H5NO.Ni/c7-5-3-1-2-4-6(5)8;/h1-4,7H;/b7-5+;.
What are the key properties of 6-iminocyclohexa-2,4-dien-1-one;nickel?
6-iminocyclohexa-2,4-dien-1-one;nickel has a molecular weight of 165.81 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iminocyclohexa-2,4-dien-1-one;nickel is sourced from PubChem (CID 174698833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).