6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile

C6H3N3O2S — CID 130775373

IUPAC6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc([N+](=O)[O-])[nH]c1=S
InChIInChI=1S/C6H3N3O2S/c7-3-4-1-2-5(9(10)11)8-6(4)12/h1-2H,(H,8,12)
InChIKeyNQAOLVPCYDYERY-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.52
Rot. Bonds1

About 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 130775373) has the molecular formula C6H3N3O2S and a molecular weight of 181.18 g/mol. Its IUPAC name is 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID130775373
Molecular FormulaC6H3N3O2S
Molecular Weight181.18 g/mol
Exact Mass180.99
IUPAC Name6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc([N+](=O)[O-])[nH]c1=S
InChIInChI=1S/C6H3N3O2S/c7-3-4-1-2-5(9(10)11)8-6(4)12/h1-2H,(H,8,12)
InChIKeyNQAOLVPCYDYERY-UHFFFAOYSA-N
XLogP1.52
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', '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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 130775373) is 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1ccc([N+](=O)[O-])[nH]c1=S.
What is the InChIKey of 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is NQAOLVPCYDYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O2S/c7-3-4-1-2-5(9(10)11)8-6(4)12/h1-2H,(H,8,12).
What are the key properties of 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 181.18 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 130775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).