3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile

C15H9BrN2O2 — CID 106878092

IUPAC3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile
SMILESCc1ccnc(Oc2c(C#N)oc3ccccc23)c1Br
InChIInChI=1S/C15H9BrN2O2/c1-9-6-7-18-15(13(9)16)20-14-10-4-2-3-5-11(10)19-12(14)8-17/h2-7H,1H3
InChIKeyNPDACCLDHIPJBH-UHFFFAOYSA-N
MW329.15 g/mol
LogP4.56
Rot. Bonds2

About 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile

3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile (PubChem CID 106878092) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile
PubChem CID106878092
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile
SMILESCc1ccnc(Oc2c(C#N)oc3ccccc23)c1Br
InChIInChI=1S/C15H9BrN2O2/c1-9-6-7-18-15(13(9)16)20-14-10-4-2-3-5-11(10)19-12(14)8-17/h2-7H,1H3
InChIKeyNPDACCLDHIPJBH-UHFFFAOYSA-N
XLogP4.56
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile (CID 106878092) is 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile is Cc1ccnc(Oc2c(C#N)oc3ccccc23)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile?
The InChIKey is NPDACCLDHIPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c1-9-6-7-18-15(13(9)16)20-14-10-4-2-3-5-11(10)19-12(14)8-17/h2-7H,1H3.
What are the key properties of 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile?
3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile has a molecular weight of 329.15 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 106878092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).