5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile

C13H11BrN2 — CID 82708807

IUPAC5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN2/c1-9-3-4-10(2)16(9)13-6-5-12(14)7-11(13)8-15/h3-7H,1-2H3
InChIKeyYXGMBXJPWIBLEO-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.73
Rot. Bonds1

About 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile

5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 82708807) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID82708807
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN2/c1-9-3-4-10(2)16(9)13-6-5-12(14)7-11(13)8-15/h3-7H,1-2H3
InChIKeyYXGMBXJPWIBLEO-UHFFFAOYSA-N
XLogP3.73
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile (CID 82708807) is 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1ccc(C)n1-c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is YXGMBXJPWIBLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-9-3-4-10(2)16(9)13-6-5-12(14)7-11(13)8-15/h3-7H,1-2H3.
What are the key properties of 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 275.15 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 82708807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).