nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid

C21H15N5NiO2 — CID 162103797

IUPACnickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(/N=N/c3ccccn3)c3ncccc23)cc1.[Ni]
InChIInChI=1S/C21H15N5O2.Ni/c27-21(28)14-6-8-15(9-7-14)24-17-10-11-18(20-16(17)4-3-13-23-20)25-26-19-5-1-2-12-22-19;/h1-13,24H,(H,27,28);/b26-25+;
InChIKeyZFFVZRAKSJQIOD-BTKVJIOYSA-N
MW428.08 g/mol
LogP5.48
Rot. Bonds5

About nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid

nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid (PubChem CID 162103797) has the molecular formula C21H15N5NiO2 and a molecular weight of 428.08 g/mol. Its IUPAC name is nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Namenickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid
PubChem CID162103797
Molecular FormulaC21H15N5NiO2
Molecular Weight428.08 g/mol
Exact Mass427.06
IUPAC Namenickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(/N=N/c3ccccn3)c3ncccc23)cc1.[Ni]
InChIInChI=1S/C21H15N5O2.Ni/c27-21(28)14-6-8-15(9-7-14)24-17-10-11-18(20-16(17)4-3-13-23-20)25-26-19-5-1-2-12-22-19;/h1-13,24H,(H,27,28);/b26-25+;
InChIKeyZFFVZRAKSJQIOD-BTKVJIOYSA-N
XLogP5.48
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.08
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-(quinolin-5-ylamino)benzoic acid
CID 62230854
N-(4-methylphenyl)-2-(pyridin-2-yldiazenyl)aniline
CID 15443301
benzoic acid;(8-hydroxyquinolin-5-yl)iminoazanide;zinc
CID 174743616
4-[(7-chloro-8-methylquinolin-4-yl)amino]benzoic acid
CID 53269521
4-(pyridine-2-carbonylamino)benzoic acid
CID 16770258
4-[2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoic acid
CID 4092858
4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
CID 110435135
4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19152886
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]benzoic acid
CID 59374146
dipyridin-2-yldiazene;osmium
CID 173074203
3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138681877

Frequently Asked Questions

What is the IUPAC name of nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid?
The IUPAC name of nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid (CID 162103797) is nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid.
What is the SMILES notation for nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid?
The canonical SMILES for nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ccc(/N=N/c3ccccn3)c3ncccc23)cc1.[Ni].
What is the InChIKey of nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid?
The InChIKey is ZFFVZRAKSJQIOD-BTKVJIOYSA-N. The full InChI is InChI=1S/C21H15N5O2.Ni/c27-21(28)14-6-8-15(9-7-14)24-17-10-11-18(20-16(17)4-3-13-23-20)25-26-19-5-1-2-12-22-19;/h1-13,24H,(H,27,28);/b26-25+;.
What are the key properties of nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid?
nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid has a molecular weight of 428.08 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;4-[[8-(pyridin-2-yldiazenyl)quinolin-5-yl]amino]benzoic acid is sourced from PubChem (CID 162103797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).