2-bromo-5-ethylbenzonitrile

C9H8BrN — CID 91882228

IUPAC2-bromo-5-ethylbenzonitrile
SMILESCCc1ccc(Br)c(C#N)c1
InChIInChI=1S/C9H8BrN/c1-2-7-3-4-9(10)8(5-7)6-11/h3-5H,2H2,1H3
InChIKeyBYPXGYSBHXVSNF-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.88
Rot. Bonds1

About 2-bromo-5-ethylbenzonitrile

2-bromo-5-ethylbenzonitrile (PubChem CID 91882228) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-bromo-5-ethylbenzonitrile.

Molecular Properties

Compound Name2-bromo-5-ethylbenzonitrile
PubChem CID91882228
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-bromo-5-ethylbenzonitrile
SMILESCCc1ccc(Br)c(C#N)c1
InChIInChI=1S/C9H8BrN/c1-2-7-3-4-9(10)8(5-7)6-11/h3-5H,2H2,1H3
InChIKeyBYPXGYSBHXVSNF-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethylbenzonitrile?
The IUPAC name of 2-bromo-5-ethylbenzonitrile (CID 91882228) is 2-bromo-5-ethylbenzonitrile.
What is the SMILES notation for 2-bromo-5-ethylbenzonitrile?
The canonical SMILES for 2-bromo-5-ethylbenzonitrile is CCc1ccc(Br)c(C#N)c1.
What is the InChIKey of 2-bromo-5-ethylbenzonitrile?
The InChIKey is BYPXGYSBHXVSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-2-7-3-4-9(10)8(5-7)6-11/h3-5H,2H2,1H3.
What are the key properties of 2-bromo-5-ethylbenzonitrile?
2-bromo-5-ethylbenzonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethylbenzonitrile is sourced from PubChem (CID 91882228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).