4-bromo-6-chloro-1-benzofuran-2-carbonitrile

C9H3BrClNO — CID 118006086

IUPAC4-bromo-6-chloro-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2c(Br)cc(Cl)cc2o1
InChIInChI=1S/C9H3BrClNO/c10-8-1-5(11)2-9-7(8)3-6(4-12)13-9/h1-3H
InChIKeySETZQPAHGYRBOK-UHFFFAOYSA-N
MW256.49 g/mol
LogP3.72
Rot. Bonds

About 4-bromo-6-chloro-1-benzofuran-2-carbonitrile

4-bromo-6-chloro-1-benzofuran-2-carbonitrile (PubChem CID 118006086) has the molecular formula C9H3BrClNO and a molecular weight of 256.49 g/mol. Its IUPAC name is 4-bromo-6-chloro-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-chloro-1-benzofuran-2-carbonitrile
PubChem CID118006086
Molecular FormulaC9H3BrClNO
Molecular Weight256.49 g/mol
Exact Mass254.91
IUPAC Name4-bromo-6-chloro-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2c(Br)cc(Cl)cc2o1
InChIInChI=1S/C9H3BrClNO/c10-8-1-5(11)2-9-7(8)3-6(4-12)13-9/h1-3H
InChIKeySETZQPAHGYRBOK-UHFFFAOYSA-N
XLogP3.72
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-1-benzofuran-2-carbonitrile?
The IUPAC name of 4-bromo-6-chloro-1-benzofuran-2-carbonitrile (CID 118006086) is 4-bromo-6-chloro-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 4-bromo-6-chloro-1-benzofuran-2-carbonitrile?
The canonical SMILES for 4-bromo-6-chloro-1-benzofuran-2-carbonitrile is N#Cc1cc2c(Br)cc(Cl)cc2o1.
What is the InChIKey of 4-bromo-6-chloro-1-benzofuran-2-carbonitrile?
The InChIKey is SETZQPAHGYRBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClNO/c10-8-1-5(11)2-9-7(8)3-6(4-12)13-9/h1-3H.
What are the key properties of 4-bromo-6-chloro-1-benzofuran-2-carbonitrile?
4-bromo-6-chloro-1-benzofuran-2-carbonitrile has a molecular weight of 256.49 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 118006086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).