2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile

C12H8N4O2S — CID 115501623

IUPAC2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
SMILESCc1cnc(Sc2ccc([N+](=O)[O-])cc2C#N)nc1
InChIInChI=1S/C12H8N4O2S/c1-8-6-14-12(15-7-8)19-11-3-2-10(16(17)18)4-9(11)5-13/h2-4,6-7H,1H3
InChIKeyAINARUCAXSFFAY-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.72
Rot. Bonds3

About 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile

2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile (PubChem CID 115501623) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
PubChem CID115501623
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
SMILESCc1cnc(Sc2ccc([N+](=O)[O-])cc2C#N)nc1
InChIInChI=1S/C12H8N4O2S/c1-8-6-14-12(15-7-8)19-11-3-2-10(16(17)18)4-9(11)5-13/h2-4,6-7H,1H3
InChIKeyAINARUCAXSFFAY-UHFFFAOYSA-N
XLogP2.72
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 115501653
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113324328
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-cyano-4-nitrophenolate
CID 15373227
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-nitrobenzonitrile
CID 9335833
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9334564
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 9334512

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
The IUPAC name of 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile (CID 115501623) is 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile is Cc1cnc(Sc2ccc([N+](=O)[O-])cc2C#N)nc1.
What is the InChIKey of 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
The InChIKey is AINARUCAXSFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c1-8-6-14-12(15-7-8)19-11-3-2-10(16(17)18)4-9(11)5-13/h2-4,6-7H,1H3.
What are the key properties of 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile has a molecular weight of 272.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 115501623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).