2-isothiocyanato-5-nitropyridine

C6H3N3O2S — CID 12866943

IUPAC2-isothiocyanato-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(N=C=S)nc1
InChIInChI=1S/C6H3N3O2S/c10-9(11)5-1-2-6(7-3-5)8-4-12/h1-3H
InChIKeyMTLXTQRNQVKGMG-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.72
Rot. Bonds2

About 2-isothiocyanato-5-nitropyridine

2-isothiocyanato-5-nitropyridine (PubChem CID 12866943) has the molecular formula C6H3N3O2S and a molecular weight of 181.18 g/mol. Its IUPAC name is 2-isothiocyanato-5-nitropyridine.

Molecular Properties

Compound Name2-isothiocyanato-5-nitropyridine
PubChem CID12866943
Molecular FormulaC6H3N3O2S
Molecular Weight181.18 g/mol
Exact Mass180.99
IUPAC Name2-isothiocyanato-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(N=C=S)nc1
InChIInChI=1S/C6H3N3O2S/c10-9(11)5-1-2-6(7-3-5)8-4-12/h1-3H
InChIKeyMTLXTQRNQVKGMG-UHFFFAOYSA-N
XLogP1.72
TPSA68.39 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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
CID 125450837
methane;5-nitropyridin-2-amine
CID 174857781
ethane;2-methyl-5-nitropyridine
CID 123657002
1-hydroxy-N-(5-nitro-2-pyridinyl)pyridin-2-imine
CID 139214633
2-(2-azidoethoxy)-5-nitropyridine
CID 59667929
2-(5-nitro-2-pyridinyl)-1-phenylguanidine
CID 100573340
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
5-nitropyridine-2-carbothioamide
CID 82668935
N-hydrazinylidene-5-nitropyridine-2-carboxamide
CID 126667337
2-cyclopentyl-5-nitropyridine
CID 58049556
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
2-[(5-nitro-2-pyridinyl)diazenyl]naphthalene-1,4-diol
CID 136665588

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-5-nitropyridine?
The IUPAC name of 2-isothiocyanato-5-nitropyridine (CID 12866943) is 2-isothiocyanato-5-nitropyridine.
What is the SMILES notation for 2-isothiocyanato-5-nitropyridine?
The canonical SMILES for 2-isothiocyanato-5-nitropyridine is O=[N+]([O-])c1ccc(N=C=S)nc1.
What is the InChIKey of 2-isothiocyanato-5-nitropyridine?
The InChIKey is MTLXTQRNQVKGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O2S/c10-9(11)5-1-2-6(7-3-5)8-4-12/h1-3H.
What are the key properties of 2-isothiocyanato-5-nitropyridine?
2-isothiocyanato-5-nitropyridine has a molecular weight of 181.18 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-5-nitropyridine is sourced from PubChem (CID 12866943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).