2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile

C14H10BrN3O2S — CID 2726172

IUPAC2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(Sc2ccc(Br)cc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O2S/c1-8-12(7-16)14(17-9(2)13(8)18(19)20)21-11-5-3-10(15)4-6-11/h3-6H,1-2H3
InChIKeyZVKRQQLIVGVTJW-UHFFFAOYSA-N
MW364.22 g/mol
LogP4.39
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile

2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile (PubChem CID 2726172) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile
PubChem CID2726172
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile
SMILESCc1nc(Sc2ccc(Br)cc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O2S/c1-8-12(7-16)14(17-9(2)13(8)18(19)20)21-11-5-3-10(15)4-6-11/h3-6H,1-2H3
InChIKeyZVKRQQLIVGVTJW-UHFFFAOYSA-N
XLogP4.39
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile (CID 2726172) is 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile is Cc1nc(Sc2ccc(Br)cc2)c(C#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
The InChIKey is ZVKRQQLIVGVTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c1-8-12(7-16)14(17-9(2)13(8)18(19)20)21-11-5-3-10(15)4-6-11/h3-6H,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile?
2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile has a molecular weight of 364.22 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 2726172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).