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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-Bromo-3-methylbenzofuran-2-yl)-3-oxopropanenitrile
CID 145998078
(5-Bromo-2-cyano-1-benzofuran-3-yl)methyl 3,4-dimethylbenzoate
CID 4449547
5-Bromo-2,7-dimethylbenzofuran
CID 84071218
5-Bromo-2-fluoro-6-methyl-benzofuran
CID 58487394
5-Bromo-3-methyl-7-(trifluoromethyl)-1-benzofuran-2-carbonitrile
CID 117779859
6-(Bromomethyl)-5-fluorobenzofuran-2-carbonitrile
CID 118452550
5-Bromo-2-ethyl-7-(trifluoromethyl)-1-benzofuran
CID 122451887
5-Bromo-2-ethyl-6-(trifluoromethyl)-1-benzofuran
CID 124144292
4-Bromo-2-ethyl-6-(trifluoromethyl)-1-benzofuran
CID 124144393
4-Bromo-2-(trifluoromethyl)-1-benzofuran-6-carbonitrile
CID 138550685
5-Bromo-4,6,7-trimethyl-3-(trifluoromethyl)-1-benzofuran
CID 141105005
4-Bromo-3-methyl-7-(trifluoromethyl)-1-benzofuran-2-carbonitrile
CID 152367539

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).