3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile

C16H7BrN2O2 — CID 114891094

IUPAC3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc(Br)ccc1Oc1c(C#N)oc2ccccc12
InChIInChI=1S/C16H7BrN2O2/c17-11-5-6-13(10(7-11)8-18)21-16-12-3-1-2-4-14(12)20-15(16)9-19/h1-7H
InChIKeyRJEOAMJCYWRJHX-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.73
Rot. Bonds2

About 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile

3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile (PubChem CID 114891094) has the molecular formula C16H7BrN2O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile
PubChem CID114891094
Molecular FormulaC16H7BrN2O2
Molecular Weight339.15 g/mol
Exact Mass337.97
IUPAC Name3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc(Br)ccc1Oc1c(C#N)oc2ccccc12
InChIInChI=1S/C16H7BrN2O2/c17-11-5-6-13(10(7-11)8-18)21-16-12-3-1-2-4-14(12)20-15(16)9-19/h1-7H
InChIKeyRJEOAMJCYWRJHX-UHFFFAOYSA-N
XLogP4.73
TPSA69.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile (CID 114891094) is 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile is N#Cc1cc(Br)ccc1Oc1c(C#N)oc2ccccc12.
What is the InChIKey of 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile?
The InChIKey is RJEOAMJCYWRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrN2O2/c17-11-5-6-13(10(7-11)8-18)21-16-12-3-1-2-4-14(12)20-15(16)9-19/h1-7H.
What are the key properties of 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile?
3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile has a molecular weight of 339.15 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 114891094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).