2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile

C7H4BrIN2 — CID 133060944

IUPAC2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile
SMILESN#CCc1ncc(Br)cc1I
InChIInChI=1S/C7H4BrIN2/c8-5-3-6(9)7(1-2-10)11-4-5/h3-4H,1H2
InChIKeyDOZJQLUQWWKLKL-UHFFFAOYSA-N
MW322.93 g/mol
LogP2.51
Rot. Bonds1

About 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile

2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile (PubChem CID 133060944) has the molecular formula C7H4BrIN2 and a molecular weight of 322.93 g/mol. Its IUPAC name is 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile
PubChem CID133060944
Molecular FormulaC7H4BrIN2
Molecular Weight322.93 g/mol
Exact Mass321.86
IUPAC Name2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile
SMILESN#CCc1ncc(Br)cc1I
InChIInChI=1S/C7H4BrIN2/c8-5-3-6(9)7(1-2-10)11-4-5/h3-4H,1H2
InChIKeyDOZJQLUQWWKLKL-UHFFFAOYSA-N
XLogP2.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.93
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-bromo-3-iodo-2-pyridinyl)acetonitrile?
The IUPAC name of 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile (CID 133060944) is 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile is N#CCc1ncc(Br)cc1I.
What is the InChIKey of 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile?
The InChIKey is DOZJQLUQWWKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrIN2/c8-5-3-6(9)7(1-2-10)11-4-5/h3-4H,1H2.
What are the key properties of 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile?
2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile has a molecular weight of 322.93 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-iodo-2-pyridinyl)acetonitrile is sourced from PubChem (CID 133060944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).