2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile

C8H7BrN2O — CID 84791196

IUPAC2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)cn1
InChIInChI=1S/C8H7BrN2O/c1-12-8-4-6(2-3-10)7(9)5-11-8/h4-5H,2H2,1H3
InChIKeyOETILDVKHWTUTP-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.92
Rot. Bonds2

About 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile

2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile (PubChem CID 84791196) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile
PubChem CID84791196
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)cn1
InChIInChI=1S/C8H7BrN2O/c1-12-8-4-6(2-3-10)7(9)5-11-8/h4-5H,2H2,1H3
InChIKeyOETILDVKHWTUTP-UHFFFAOYSA-N
XLogP1.92
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile (CID 84791196) is 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile is COc1cc(CC#N)c(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile?
The InChIKey is OETILDVKHWTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-12-8-4-6(2-3-10)7(9)5-11-8/h4-5H,2H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile?
2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile is sourced from PubChem (CID 84791196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).