5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile

C13H14BrNO — CID 171919359

IUPAC5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile
SMILESCc1cc(Br)cc(C#N)c1OCC1CCC1
InChIInChI=1S/C13H14BrNO/c1-9-5-12(14)6-11(7-15)13(9)16-8-10-3-2-4-10/h5-6,10H,2-4,8H2,1H3
InChIKeyPHZWGGINMUWMJQ-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.81
Rot. Bonds3

About 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile

5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile (PubChem CID 171919359) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile
PubChem CID171919359
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile
SMILESCc1cc(Br)cc(C#N)c1OCC1CCC1
InChIInChI=1S/C13H14BrNO/c1-9-5-12(14)6-11(7-15)13(9)16-8-10-3-2-4-10/h5-6,10H,2-4,8H2,1H3
InChIKeyPHZWGGINMUWMJQ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile?
The IUPAC name of 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile (CID 171919359) is 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile?
The canonical SMILES for 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile is Cc1cc(Br)cc(C#N)c1OCC1CCC1.
What is the InChIKey of 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile?
The InChIKey is PHZWGGINMUWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-9-5-12(14)6-11(7-15)13(9)16-8-10-3-2-4-10/h5-6,10H,2-4,8H2,1H3.
What are the key properties of 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile?
5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile is sourced from PubChem (CID 171919359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).