2-bromo-4-(cyclopentylmethoxy)benzonitrile

C13H14BrNO — CID 107277070

IUPAC2-bromo-4-(cyclopentylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCCC2)cc1Br
InChIInChI=1S/C13H14BrNO/c14-13-7-12(6-5-11(13)8-15)16-9-10-3-1-2-4-10/h5-7,10H,1-4,9H2
InChIKeyKATIZPWINZKYTB-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.89
Rot. Bonds3

About 2-bromo-4-(cyclopentylmethoxy)benzonitrile

2-bromo-4-(cyclopentylmethoxy)benzonitrile (PubChem CID 107277070) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-bromo-4-(cyclopentylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(cyclopentylmethoxy)benzonitrile
PubChem CID107277070
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name2-bromo-4-(cyclopentylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCCC2)cc1Br
InChIInChI=1S/C13H14BrNO/c14-13-7-12(6-5-11(13)8-15)16-9-10-3-1-2-4-10/h5-7,10H,1-4,9H2
InChIKeyKATIZPWINZKYTB-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclopentylmethoxy)benzonitrile?
The IUPAC name of 2-bromo-4-(cyclopentylmethoxy)benzonitrile (CID 107277070) is 2-bromo-4-(cyclopentylmethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-4-(cyclopentylmethoxy)benzonitrile?
The canonical SMILES for 2-bromo-4-(cyclopentylmethoxy)benzonitrile is N#Cc1ccc(OCC2CCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(cyclopentylmethoxy)benzonitrile?
The InChIKey is KATIZPWINZKYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-13-7-12(6-5-11(13)8-15)16-9-10-3-1-2-4-10/h5-7,10H,1-4,9H2.
What are the key properties of 2-bromo-4-(cyclopentylmethoxy)benzonitrile?
2-bromo-4-(cyclopentylmethoxy)benzonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclopentylmethoxy)benzonitrile is sourced from PubChem (CID 107277070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).