5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile

C13H14BrNO3 — CID 67114576

IUPAC5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Br)cc(C#N)c1OC1CCOCC1
InChIInChI=1S/C13H14BrNO3/c1-16-12-7-10(14)6-9(8-15)13(12)18-11-2-4-17-5-3-11/h6-7,11H,2-5H2,1H3
InChIKeyUOGFCMTXPIPXND-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile

5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile (PubChem CID 67114576) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile
PubChem CID67114576
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Br)cc(C#N)c1OC1CCOCC1
InChIInChI=1S/C13H14BrNO3/c1-16-12-7-10(14)6-9(8-15)13(12)18-11-2-4-17-5-3-11/h6-7,11H,2-5H2,1H3
InChIKeyUOGFCMTXPIPXND-UHFFFAOYSA-N
XLogP2.89
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile (CID 67114576) is 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile is COc1cc(Br)cc(C#N)c1OC1CCOCC1.
What is the InChIKey of 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UOGFCMTXPIPXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-16-12-7-10(14)6-9(8-15)13(12)18-11-2-4-17-5-3-11/h6-7,11H,2-5H2,1H3.
What are the key properties of 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile?
5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 312.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 67114576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).