(2-nitro-3-pyridinyl) thiocyanate

C6H3N3O2S — CID 133060510

IUPAC(2-nitro-3-pyridinyl) thiocyanate
SMILESN#CSc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C6H3N3O2S/c7-4-12-5-2-1-3-8-6(5)9(10)11/h1-3H
InChIKeyCCSDDWSUWWXGSO-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.56
Rot. Bonds2

About (2-nitro-3-pyridinyl) thiocyanate

(2-nitro-3-pyridinyl) thiocyanate (PubChem CID 133060510) has the molecular formula C6H3N3O2S and a molecular weight of 181.18 g/mol. Its IUPAC name is (2-nitro-3-pyridinyl) thiocyanate.

Molecular Properties

Compound Name(2-nitro-3-pyridinyl) thiocyanate
PubChem CID133060510
Molecular FormulaC6H3N3O2S
Molecular Weight181.18 g/mol
Exact Mass180.99
IUPAC Name(2-nitro-3-pyridinyl) thiocyanate
SMILESN#CSc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C6H3N3O2S/c7-4-12-5-2-1-3-8-6(5)9(10)11/h1-3H
InChIKeyCCSDDWSUWWXGSO-UHFFFAOYSA-N
XLogP1.56
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-methylsulfanyl-2-nitropyridine
CID 130771705
3-ethynyl-2-nitropyridine
CID 57416834
2,3-dinitropyridine;hydrazine
CID 175406944
[(2-nitro-3-pyridinyl)diazenyl]cyanamide
CID 13077424
(2-thiocyanatophenyl) thiocyanate
CID 19390283
3-methoxy-2-nitropyridine
CID 556063
N-methyl-2-nitropyridin-3-amine
CID 555983
(2-nitro-3-pyridinyl)methanol
CID 22416434
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
CID 150989767
2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
CID 103073721
(1R)-1-(2-nitro-3-pyridinyl)butan-1-amine
CID 55262751
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378

Frequently Asked Questions

What is the IUPAC name of (2-nitro-3-pyridinyl) thiocyanate?
The IUPAC name of (2-nitro-3-pyridinyl) thiocyanate (CID 133060510) is (2-nitro-3-pyridinyl) thiocyanate.
What is the SMILES notation for (2-nitro-3-pyridinyl) thiocyanate?
The canonical SMILES for (2-nitro-3-pyridinyl) thiocyanate is N#CSc1cccnc1[N+](=O)[O-].
What is the InChIKey of (2-nitro-3-pyridinyl) thiocyanate?
The InChIKey is CCSDDWSUWWXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O2S/c7-4-12-5-2-1-3-8-6(5)9(10)11/h1-3H.
What are the key properties of (2-nitro-3-pyridinyl) thiocyanate?
(2-nitro-3-pyridinyl) thiocyanate has a molecular weight of 181.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-3-pyridinyl) thiocyanate is sourced from PubChem (CID 133060510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).