6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile

C11H16IN3 — CID 106710266

IUPAC6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cc(I)cn1
InChIInChI=1S/C11H16IN3/c1-11(2,9-13)5-3-4-6-15-8-10(12)7-14-15/h7-8H,3-6H2,1-2H3
InChIKeyALWNAFOVBVUYSQ-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.21
Rot. Bonds5

About 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile

6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106710266) has the molecular formula C11H16IN3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106710266
Molecular FormulaC11H16IN3
Molecular Weight317.17 g/mol
Exact Mass317.04
IUPAC Name6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cc(I)cn1
InChIInChI=1S/C11H16IN3/c1-11(2,9-13)5-3-4-6-15-8-10(12)7-14-15/h7-8H,3-6H2,1-2H3
InChIKeyALWNAFOVBVUYSQ-UHFFFAOYSA-N
XLogP3.21
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile (CID 106710266) is 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cc(I)cn1.
What is the InChIKey of 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is ALWNAFOVBVUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3/c1-11(2,9-13)5-3-4-6-15-8-10(12)7-14-15/h7-8H,3-6H2,1-2H3.
What are the key properties of 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile?
6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 317.17 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodopyrazol-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).