2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile

C16H14I2N4 — CID 158114433

IUPAC2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncccc1I.N#CCc1ncccc1I
InChIInChI=1S/C9H9IN2.C7H5IN2/c1-9(2,6-11)8-7(10)4-3-5-12-8;8-6-2-1-5-10-7(6)3-4-9/h3-5H,1-2H3;1-2,5H,3H2
InChIKeyFQVBCXQGBPSDFO-UHFFFAOYSA-N
MW516.12 g/mol
LogP4.24
Rot. Bonds2

About 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile

2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile (PubChem CID 158114433) has the molecular formula C16H14I2N4 and a molecular weight of 516.12 g/mol. Its IUPAC name is 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile
PubChem CID158114433
Molecular FormulaC16H14I2N4
Molecular Weight516.12 g/mol
Exact Mass515.93
IUPAC Name2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncccc1I.N#CCc1ncccc1I
InChIInChI=1S/C9H9IN2.C7H5IN2/c1-9(2,6-11)8-7(10)4-3-5-12-8;8-6-2-1-5-10-7(6)3-4-9/h3-5H,1-2H3;1-2,5H,3H2
InChIKeyFQVBCXQGBPSDFO-UHFFFAOYSA-N
XLogP4.24
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.12
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile (CID 158114433) is 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile is CC(C)(C#N)c1ncccc1I.N#CCc1ncccc1I.
What is the InChIKey of 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile?
The InChIKey is FQVBCXQGBPSDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2.C7H5IN2/c1-9(2,6-11)8-7(10)4-3-5-12-8;8-6-2-1-5-10-7(6)3-4-9/h3-5H,1-2H3;1-2,5H,3H2.
What are the key properties of 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile?
2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile has a molecular weight of 516.12 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-2-pyridinyl)acetonitrile;2-(3-iodo-2-pyridinyl)-2-methylpropanenitrile is sourced from PubChem (CID 158114433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).