5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile

C12H10BrNO — CID 107726145

IUPAC5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile
SMILESCc1cc2oc(C#N)c(C)c2c(C)c1Br
InChIInChI=1S/C12H10BrNO/c1-6-4-9-11(8(3)12(6)13)7(2)10(5-14)15-9/h4H,1-3H3
InChIKeyKASRDJPEHQBHNP-UHFFFAOYSA-N
MW264.12 g/mol
LogP3.99
Rot. Bonds

About 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile

5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile (PubChem CID 107726145) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile
PubChem CID107726145
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile
SMILESCc1cc2oc(C#N)c(C)c2c(C)c1Br
InChIInChI=1S/C12H10BrNO/c1-6-4-9-11(8(3)12(6)13)7(2)10(5-14)15-9/h4H,1-3H3
InChIKeyKASRDJPEHQBHNP-UHFFFAOYSA-N
XLogP3.99
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile?
The IUPAC name of 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile (CID 107726145) is 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile?
The canonical SMILES for 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile is Cc1cc2oc(C#N)c(C)c2c(C)c1Br.
What is the InChIKey of 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile?
The InChIKey is KASRDJPEHQBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO/c1-6-4-9-11(8(3)12(6)13)7(2)10(5-14)15-9/h4H,1-3H3.
What are the key properties of 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile?
5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile has a molecular weight of 264.12 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4,6-trimethyl-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 107726145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).