2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile

C13H7Cl2IN4S — CID 157320229

IUPAC2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1ccnc(Cl)c1C#N.N#Cc1c(I)ccnc1Cl
InChIInChI=1S/C7H5ClN2S.C6H2ClIN2/c1-11-6-2-3-10-7(8)5(6)4-9;7-6-4(3-9)5(8)1-2-10-6/h2-3H,1H3;1-2H
InChIKeyBEBPIYINBJAUGM-UHFFFAOYSA-N
MW449.10 g/mol
LogP4.54
Rot. Bonds1

About 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile

2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile (PubChem CID 157320229) has the molecular formula C13H7Cl2IN4S and a molecular weight of 449.10 g/mol. Its IUPAC name is 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile
PubChem CID157320229
Molecular FormulaC13H7Cl2IN4S
Molecular Weight449.10 g/mol
Exact Mass447.88
IUPAC Name2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1ccnc(Cl)c1C#N.N#Cc1c(I)ccnc1Cl
InChIInChI=1S/C7H5ClN2S.C6H2ClIN2/c1-11-6-2-3-10-7(8)5(6)4-9;7-6-4(3-9)5(8)1-2-10-6/h2-3H,1H3;1-2H
InChIKeyBEBPIYINBJAUGM-UHFFFAOYSA-N
XLogP4.54
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.10
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile (CID 157320229) is 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile is CSc1ccnc(Cl)c1C#N.N#Cc1c(I)ccnc1Cl.
What is the InChIKey of 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is BEBPIYINBJAUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2S.C6H2ClIN2/c1-11-6-2-3-10-7(8)5(6)4-9;7-6-4(3-9)5(8)1-2-10-6/h2-3H,1H3;1-2H.
What are the key properties of 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile?
2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 449.10 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodopyridine-3-carbonitrile;2-chloro-4-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 157320229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).