2-(2-bromo-5-cyclopropylphenyl)acetonitrile

C11H10BrN — CID 68804489

IUPAC2-(2-bromo-5-cyclopropylphenyl)acetonitrile
SMILESN#CCc1cc(C2CC2)ccc1Br
InChIInChI=1S/C11H10BrN/c12-11-4-3-9(8-1-2-8)7-10(11)5-6-13/h3-4,7-8H,1-2,5H2
InChIKeyUFTYKSGIWMDAHH-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.39
Rot. Bonds2

About 2-(2-bromo-5-cyclopropylphenyl)acetonitrile

2-(2-bromo-5-cyclopropylphenyl)acetonitrile (PubChem CID 68804489) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 2-(2-bromo-5-cyclopropylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-cyclopropylphenyl)acetonitrile
PubChem CID68804489
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name2-(2-bromo-5-cyclopropylphenyl)acetonitrile
SMILESN#CCc1cc(C2CC2)ccc1Br
InChIInChI=1S/C11H10BrN/c12-11-4-3-9(8-1-2-8)7-10(11)5-6-13/h3-4,7-8H,1-2,5H2
InChIKeyUFTYKSGIWMDAHH-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-cyclopropylphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-cyclopropylphenyl)acetonitrile (CID 68804489) is 2-(2-bromo-5-cyclopropylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-cyclopropylphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-cyclopropylphenyl)acetonitrile is N#CCc1cc(C2CC2)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-cyclopropylphenyl)acetonitrile?
The InChIKey is UFTYKSGIWMDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c12-11-4-3-9(8-1-2-8)7-10(11)5-6-13/h3-4,7-8H,1-2,5H2.
What are the key properties of 2-(2-bromo-5-cyclopropylphenyl)acetonitrile?
2-(2-bromo-5-cyclopropylphenyl)acetonitrile has a molecular weight of 236.11 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-cyclopropylphenyl)acetonitrile is sourced from PubChem (CID 68804489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).