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

C12H14BrNO — CID 83146127

IUPAC5-bromo-2-(3-methylbutoxy)benzonitrile
SMILESCC(C)CCOc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrNO/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyPLGUTCQOWFFUDW-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.75
Rot. Bonds4

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

5-bromo-2-(3-methylbutoxy)benzonitrile (PubChem CID 83146127) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)benzonitrile
PubChem CID83146127
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name5-bromo-2-(3-methylbutoxy)benzonitrile
SMILESCC(C)CCOc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrNO/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyPLGUTCQOWFFUDW-UHFFFAOYSA-N
XLogP3.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)benzonitrile (CID 83146127) is 5-bromo-2-(3-methylbutoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)benzonitrile is CC(C)CCOc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)benzonitrile?
The InChIKey is PLGUTCQOWFFUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 5-bromo-2-(3-methylbutoxy)benzonitrile?
5-bromo-2-(3-methylbutoxy)benzonitrile has a molecular weight of 268.15 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)benzonitrile is sourced from PubChem (CID 83146127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).