3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile

C16H9BrClNO2 — CID 107089143

IUPAC3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1Oc1ccc(Cl)cc1CBr
InChIInChI=1S/C16H9BrClNO2/c17-8-10-7-11(18)5-6-13(10)21-16-12-3-1-2-4-14(12)20-15(16)9-19/h1-7H,8H2
InChIKeyRVTOXZXJVJARKO-UHFFFAOYSA-N
MW362.61 g/mol
LogP5.65
Rot. Bonds3

About 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile

3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile (PubChem CID 107089143) has the molecular formula C16H9BrClNO2 and a molecular weight of 362.61 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile
PubChem CID107089143
Molecular FormulaC16H9BrClNO2
Molecular Weight362.61 g/mol
Exact Mass360.95
IUPAC Name3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1Oc1ccc(Cl)cc1CBr
InChIInChI=1S/C16H9BrClNO2/c17-8-10-7-11(18)5-6-13(10)21-16-12-3-1-2-4-14(12)20-15(16)9-19/h1-7H,8H2
InChIKeyRVTOXZXJVJARKO-UHFFFAOYSA-N
XLogP5.65
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-(bromomethyl)phenoxy]-1-benzofuran-2-carbonitrile
CID 107089130
3-(4-bromo-2-cyanophenoxy)-1-benzofuran-2-carbonitrile
CID 114891094
3-[(3-bromo-4-methyl-2-pyridinyl)oxy]-1-benzofuran-2-carbonitrile
CID 106878092
3-[2-(bromomethyl)-4-chlorophenoxy]-2-methylpyridine
CID 107088857
3-[2-(2-aminoethoxy)ethoxy]-1-benzofuran-2-carbonitrile
CID 103482585
3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile
CID 113399659
3-[(3,5-difluorophenyl)methoxy]-1-benzofuran-2-carbonitrile
CID 105403452
3-[(5-amino-1,3-thiazol-2-yl)oxy]-1-benzofuran-2-carbonitrile
CID 102769609
1-[2-(bromomethyl)-4-chlorophenoxy]-2,3-dimethylbenzene
CID 107086782
3-[[5-(ethylamino)-3-pyridinyl]oxy]-1-benzofuran-2-carbonitrile
CID 104537029
3-[(5-bromo-3-pyridinyl)methoxy]-1-benzofuran-2-carbonitrile
CID 104797275
3-[(Z)-3-chloro-2-methylprop-2-enoxy]-1-benzofuran-2-carbonitrile
CID 106438468

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile (CID 107089143) is 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile is N#Cc1oc2ccccc2c1Oc1ccc(Cl)cc1CBr.
What is the InChIKey of 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile?
The InChIKey is RVTOXZXJVJARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO2/c17-8-10-7-11(18)5-6-13(10)21-16-12-3-1-2-4-14(12)20-15(16)9-19/h1-7H,8H2.
What are the key properties of 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile?
3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile has a molecular weight of 362.61 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-4-chlorophenoxy]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 107089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).