[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate

C16H9ClN4OS — CID 589164

IUPAC[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=N/c2ccc(O)c3ncccc23)cc1Cl
InChIInChI=1S/C16H9ClN4OS/c17-12-8-10(3-6-15(12)23-9-18)20-21-13-4-5-14(22)16-11(13)2-1-7-19-16/h1-8,22H/b21-20+
InChIKeySLLSHDMABZXYQV-QZQOTICOSA-N
MW340.80 g/mol
LogP5.58
Rot. Bonds3

About [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate

[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate (PubChem CID 589164) has the molecular formula C16H9ClN4OS and a molecular weight of 340.80 g/mol. Its IUPAC name is [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate
PubChem CID589164
Molecular FormulaC16H9ClN4OS
Molecular Weight340.80 g/mol
Exact Mass340.02
IUPAC Name[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=N/c2ccc(O)c3ncccc23)cc1Cl
InChIInChI=1S/C16H9ClN4OS/c17-12-8-10(3-6-15(12)23-9-18)20-21-13-4-5-14(22)16-11(13)2-1-7-19-16/h1-8,22H/b21-20+
InChIKeySLLSHDMABZXYQV-QZQOTICOSA-N
XLogP5.58
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-sulfanylphenyl)diazenyl]quinolin-8-ol
CID 136791378
CID 6367063
CID 6367063
CID 172791001
CID 172791001
(8-aminoquinolin-5-yl) thiocyanate
CID 115327856
calcium;5-chloroquinolin-8-ol;hydride
CID 174353815
potassium;5-chloroquinolin-8-ol;hydride
CID 174478922
5-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)diazenyl]quinolin-8-ol
CID 137235399
5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
CID 136912409
3-[(8-aminoquinolin-5-yl)diazenyl]benzoic acid
CID 71344750
8-chloro-5-methyl-6-methylsulfanylquinoline
CID 166755632
1-(diaminomethylidene)-2-(8-hydroxyquinolin-5-yl)guanidine
CID 23422118
8-hydroxy-5-phenyldiazenylquinoline-7-carbaldehyde
CID 135404716

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate?
The IUPAC name of [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate (CID 589164) is [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate.
What is the SMILES notation for [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate?
The canonical SMILES for [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate is N#CSc1ccc(/N=N/c2ccc(O)c3ncccc23)cc1Cl.
What is the InChIKey of [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate?
The InChIKey is SLLSHDMABZXYQV-QZQOTICOSA-N. The full InChI is InChI=1S/C16H9ClN4OS/c17-12-8-10(3-6-15(12)23-9-18)20-21-13-4-5-14(22)16-11(13)2-1-7-19-16/h1-8,22H/b21-20+.
What are the key properties of [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate?
[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate has a molecular weight of 340.80 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate is sourced from PubChem (CID 589164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).