3-bromo-5-(2-cyclobutylethoxy)benzonitrile

C13H14BrNO — CID 106201558

IUPAC3-bromo-5-(2-cyclobutylethoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(OCCC2CCC2)c1
InChIInChI=1S/C13H14BrNO/c14-12-6-11(9-15)7-13(8-12)16-5-4-10-2-1-3-10/h6-8,10H,1-5H2
InChIKeyNCMILUPAMRZMJW-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.89
Rot. Bonds4

About 3-bromo-5-(2-cyclobutylethoxy)benzonitrile

3-bromo-5-(2-cyclobutylethoxy)benzonitrile (PubChem CID 106201558) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 3-bromo-5-(2-cyclobutylethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-cyclobutylethoxy)benzonitrile
PubChem CID106201558
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name3-bromo-5-(2-cyclobutylethoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(OCCC2CCC2)c1
InChIInChI=1S/C13H14BrNO/c14-12-6-11(9-15)7-13(8-12)16-5-4-10-2-1-3-10/h6-8,10H,1-5H2
InChIKeyNCMILUPAMRZMJW-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

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3-bromo-5-(cyclohexylmethylamino)benzonitrile
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3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
4-[2-(4-bromophenoxy)ethyl]piperidine
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3-amino-4-(2-cyclopentylethoxy)benzonitrile
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3-bromo-5-[(2-bromophenyl)methoxy]benzonitrile
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3,5-dibromo-2-(2-cyclobutylethoxy)pyridine
CID 106203686
tert-butyl 1-[3-(3-bromo-5-cyanophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-cyclobutylethoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(2-cyclobutylethoxy)benzonitrile (CID 106201558) is 3-bromo-5-(2-cyclobutylethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-cyclobutylethoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-cyclobutylethoxy)benzonitrile is N#Cc1cc(Br)cc(OCCC2CCC2)c1.
What is the InChIKey of 3-bromo-5-(2-cyclobutylethoxy)benzonitrile?
The InChIKey is NCMILUPAMRZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-12-6-11(9-15)7-13(8-12)16-5-4-10-2-1-3-10/h6-8,10H,1-5H2.
What are the key properties of 3-bromo-5-(2-cyclobutylethoxy)benzonitrile?
3-bromo-5-(2-cyclobutylethoxy)benzonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-cyclobutylethoxy)benzonitrile is sourced from PubChem (CID 106201558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).