potassium 2-nitro-5-thiocyanatobenzoate

C8H3KN2O4S — CID 131698398

IUPACpotassium 2-nitro-5-thiocyanatobenzoate
SMILESN#CSc1ccc([N+](=O)[O-])c(C(=O)[O-])c1.[K+]
InChIInChI=1S/C8H4N2O4S.K/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyRKGMQJKWYBTZHW-UHFFFAOYSA-M
MW262.29 g/mol
LogP-2.46
Rot. Bonds3

About potassium 2-nitro-5-thiocyanatobenzoate

potassium 2-nitro-5-thiocyanatobenzoate (PubChem CID 131698398) has the molecular formula C8H3KN2O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is potassium 2-nitro-5-thiocyanatobenzoate.

Molecular Properties

Compound Namepotassium 2-nitro-5-thiocyanatobenzoate
PubChem CID131698398
Molecular FormulaC8H3KN2O4S
Molecular Weight262.29 g/mol
Exact Mass261.95
IUPAC Namepotassium 2-nitro-5-thiocyanatobenzoate
SMILESN#CSc1ccc([N+](=O)[O-])c(C(=O)[O-])c1.[K+]
InChIInChI=1S/C8H4N2O4S.K/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyRKGMQJKWYBTZHW-UHFFFAOYSA-M
XLogP-2.46
TPSA107.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium bis(2-nitro-5-sulfobenzoate)
CID 166065535
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
5-methyl-2,4-dinitrobenzoate
CID 3671899
4-methyl-2-nitro-3-thiocyanatobenzoate
CID 171981423
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
(2,5-dihydroxypyrrol-1-yl) 5-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-2-nitrobenzoate
CID 54337480
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888

Frequently Asked Questions

What is the IUPAC name of potassium 2-nitro-5-thiocyanatobenzoate?
The IUPAC name of potassium 2-nitro-5-thiocyanatobenzoate (CID 131698398) is potassium 2-nitro-5-thiocyanatobenzoate.
What is the SMILES notation for potassium 2-nitro-5-thiocyanatobenzoate?
The canonical SMILES for potassium 2-nitro-5-thiocyanatobenzoate is N#CSc1ccc([N+](=O)[O-])c(C(=O)[O-])c1.[K+].
What is the InChIKey of potassium 2-nitro-5-thiocyanatobenzoate?
The InChIKey is RKGMQJKWYBTZHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4N2O4S.K/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 2-nitro-5-thiocyanatobenzoate?
potassium 2-nitro-5-thiocyanatobenzoate has a molecular weight of 262.29 g/mol, XLogP of -2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-nitro-5-thiocyanatobenzoate is sourced from PubChem (CID 131698398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).