3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile

C8H5BrCl2N2 — CID 63216092

IUPAC3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile
SMILESN#CC(CBr)c1ncc(Cl)cc1Cl
InChIInChI=1S/C8H5BrCl2N2/c9-2-5(3-12)8-7(11)1-6(10)4-13-8/h1,4-5H,2H2
InChIKeyOXXZOOJSVMDBHZ-UHFFFAOYSA-N
MW279.95 g/mol
LogP3.39
Rot. Bonds2

About 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile

3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile (PubChem CID 63216092) has the molecular formula C8H5BrCl2N2 and a molecular weight of 279.95 g/mol. Its IUPAC name is 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile
PubChem CID63216092
Molecular FormulaC8H5BrCl2N2
Molecular Weight279.95 g/mol
Exact Mass277.90
IUPAC Name3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile
SMILESN#CC(CBr)c1ncc(Cl)cc1Cl
InChIInChI=1S/C8H5BrCl2N2/c9-2-5(3-12)8-7(11)1-6(10)4-13-8/h1,4-5H,2H2
InChIKeyOXXZOOJSVMDBHZ-UHFFFAOYSA-N
XLogP3.39
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile?
The IUPAC name of 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile (CID 63216092) is 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile?
The canonical SMILES for 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile is N#CC(CBr)c1ncc(Cl)cc1Cl.
What is the InChIKey of 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile?
The InChIKey is OXXZOOJSVMDBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2N2/c9-2-5(3-12)8-7(11)1-6(10)4-13-8/h1,4-5H,2H2.
What are the key properties of 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile?
3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile has a molecular weight of 279.95 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile is sourced from PubChem (CID 63216092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).