5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile

C12H15BrN2O — CID 65255798

IUPAC5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cncc(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-12(2,9-14)4-3-5-16-11-6-10(13)7-15-8-11/h6-8H,3-5H2,1-2H3
InChIKeyLUSWOAFEYKEHIG-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.55
Rot. Bonds5

About 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile

5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile (PubChem CID 65255798) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile
PubChem CID65255798
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cncc(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-12(2,9-14)4-3-5-16-11-6-10(13)7-15-8-11/h6-8H,3-5H2,1-2H3
InChIKeyLUSWOAFEYKEHIG-UHFFFAOYSA-N
XLogP3.55
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile (CID 65255798) is 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1cncc(Br)c1.
What is the InChIKey of 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile?
The InChIKey is LUSWOAFEYKEHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-12(2,9-14)4-3-5-16-11-6-10(13)7-15-8-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile?
5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile has a molecular weight of 283.17 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).