3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile

C16H9Br2NO2 — CID 107089130

IUPAC3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C16H9Br2NO2/c17-8-10-5-6-11(18)7-14(10)21-16-12-3-1-2-4-13(12)20-15(16)9-19/h1-7H,8H2
InChIKeyZPUGQLNRACUXBL-UHFFFAOYSA-N
MW407.06 g/mol
LogP5.75
Rot. Bonds3

About 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile

3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile (PubChem CID 107089130) has the molecular formula C16H9Br2NO2 and a molecular weight of 407.06 g/mol. Its IUPAC name is 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile
PubChem CID107089130
Molecular FormulaC16H9Br2NO2
Molecular Weight407.06 g/mol
Exact Mass404.90
IUPAC Name3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C16H9Br2NO2/c17-8-10-5-6-11(18)7-14(10)21-16-12-3-1-2-4-13(12)20-15(16)9-19/h1-7H,8H2
InChIKeyZPUGQLNRACUXBL-UHFFFAOYSA-N
XLogP5.75
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.06
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile (CID 107089130) is 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile is N#Cc1oc2ccccc2c1Oc1cc(Br)ccc1CBr.
What is the InChIKey of 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile?
The InChIKey is ZPUGQLNRACUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2NO2/c17-8-10-5-6-11(18)7-14(10)21-16-12-3-1-2-4-13(12)20-15(16)9-19/h1-7H,8H2.
What are the key properties of 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile?
3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile has a molecular weight of 407.06 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 107089130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).