3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile

C13H10BrNS — CID 117002047

IUPAC3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile
SMILESCc1ccc(C)c(-c2cc(Br)c(C#N)s2)c1
InChIInChI=1S/C13H10BrNS/c1-8-3-4-9(2)10(5-8)12-6-11(14)13(7-15)16-12/h3-6H,1-2H3
InChIKeyAZGQGAYOLOSTEO-UHFFFAOYSA-N
MW292.20 g/mol
LogP4.67
Rot. Bonds1

About 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile

3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile (PubChem CID 117002047) has the molecular formula C13H10BrNS and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile
PubChem CID117002047
Molecular FormulaC13H10BrNS
Molecular Weight292.20 g/mol
Exact Mass290.97
IUPAC Name3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile
SMILESCc1ccc(C)c(-c2cc(Br)c(C#N)s2)c1
InChIInChI=1S/C13H10BrNS/c1-8-3-4-9(2)10(5-8)12-6-11(14)13(7-15)16-12/h3-6H,1-2H3
InChIKeyAZGQGAYOLOSTEO-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile (CID 117002047) is 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile is Cc1ccc(C)c(-c2cc(Br)c(C#N)s2)c1.
What is the InChIKey of 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile?
The InChIKey is AZGQGAYOLOSTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNS/c1-8-3-4-9(2)10(5-8)12-6-11(14)13(7-15)16-12/h3-6H,1-2H3.
What are the key properties of 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile?
3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile has a molecular weight of 292.20 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 117002047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).