6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile

C10H10ClIN2 — CID 121251135

IUPAC6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile
SMILESCC(C)(C)c1nc(Cl)c(C#N)cc1I
InChIInChI=1S/C10H10ClIN2/c1-10(2,3)8-7(12)4-6(5-13)9(11)14-8/h4H,1-3H3
InChIKeyLLYQQPQXGDIXJW-UHFFFAOYSA-N
MW320.56 g/mol
LogP3.51
Rot. Bonds

About 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile

6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile (PubChem CID 121251135) has the molecular formula C10H10ClIN2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile
PubChem CID121251135
Molecular FormulaC10H10ClIN2
Molecular Weight320.56 g/mol
Exact Mass319.96
IUPAC Name6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile
SMILESCC(C)(C)c1nc(Cl)c(C#N)cc1I
InChIInChI=1S/C10H10ClIN2/c1-10(2,3)8-7(12)4-6(5-13)9(11)14-8/h4H,1-3H3
InChIKeyLLYQQPQXGDIXJW-UHFFFAOYSA-N
XLogP3.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile (CID 121251135) is 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile is CC(C)(C)c1nc(Cl)c(C#N)cc1I.
What is the InChIKey of 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile?
The InChIKey is LLYQQPQXGDIXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN2/c1-10(2,3)8-7(12)4-6(5-13)9(11)14-8/h4H,1-3H3.
What are the key properties of 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile?
6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile has a molecular weight of 320.56 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-5-iodopyridine-3-carbonitrile is sourced from PubChem (CID 121251135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).