2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile

C6H3N3O2S — CID 130951459

IUPAC2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c([N+](=O)[O-])[nH]ccc1=S
InChIInChI=1S/C6H3N3O2S/c7-3-4-5(12)1-2-8-6(4)9(10)11/h1-2H,(H,8,12)
InChIKeyCJPJOALDHFLOML-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.52
Rot. Bonds1

About 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile

2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 130951459) has the molecular formula C6H3N3O2S and a molecular weight of 181.18 g/mol. Its IUPAC name is 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID130951459
Molecular FormulaC6H3N3O2S
Molecular Weight181.18 g/mol
Exact Mass180.99
IUPAC Name2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c([N+](=O)[O-])[nH]ccc1=S
InChIInChI=1S/C6H3N3O2S/c7-3-4-5(12)1-2-8-6(4)9(10)11/h1-2H,(H,8,12)
InChIKeyCJPJOALDHFLOML-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': '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

2-nitro-4-oxo-1H-pyridine-3-carbonitrile
CID 118810429
methyl 2-(3-cyano-4-sulfanylidene-1H-pyridin-2-yl)acetate
CID 130836997
4-[(2-nitrophenyl)diazenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 141481736
6-nitro-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 130775373
3-hydroxy-4-sulfanylidene-1H-pyridine-2-carbonitrile
CID 131117117
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
4-(difluoromethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
CID 130076538
2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonitrile
CID 130076532
3-cyano-2-oxo-1H-pyridine-4-carboxylic acid
CID 82415014
2-nitro-6-sulfanylbenzonitrile
CID 150896521
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
CID 157023031

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile (CID 130951459) is 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c([N+](=O)[O-])[nH]ccc1=S.
What is the InChIKey of 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is CJPJOALDHFLOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O2S/c7-3-4-5(12)1-2-8-6(4)9(10)11/h1-2H,(H,8,12).
What are the key properties of 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile?
2-nitro-4-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 2-nitro-4-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 130951459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).