3-(3-hydroxy-5-methylphenoxy)azepan-2-one

C13H17NO3 — CID 107680235

IUPAC3-(3-hydroxy-5-methylphenoxy)azepan-2-one
SMILESCc1cc(O)cc(OC2CCCCNC2=O)c1
InChIInChI=1S/C13H17NO3/c1-9-6-10(15)8-11(7-9)17-12-4-2-3-5-14-13(12)16/h6-8,12,15H,2-5H2,1H3,(H,14,16)
InChIKeyKFBZDLRIJBKADF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.75
Rot. Bonds2

About 3-(3-hydroxy-5-methylphenoxy)azepan-2-one

3-(3-hydroxy-5-methylphenoxy)azepan-2-one (PubChem CID 107680235) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(3-hydroxy-5-methylphenoxy)azepan-2-one.

Molecular Properties

Compound Name3-(3-hydroxy-5-methylphenoxy)azepan-2-one
PubChem CID107680235
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(3-hydroxy-5-methylphenoxy)azepan-2-one
SMILESCc1cc(O)cc(OC2CCCCNC2=O)c1
InChIInChI=1S/C13H17NO3/c1-9-6-10(15)8-11(7-9)17-12-4-2-3-5-14-13(12)16/h6-8,12,15H,2-5H2,1H3,(H,14,16)
InChIKeyKFBZDLRIJBKADF-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-5-methylphenoxy)azepan-2-one?
The IUPAC name of 3-(3-hydroxy-5-methylphenoxy)azepan-2-one (CID 107680235) is 3-(3-hydroxy-5-methylphenoxy)azepan-2-one.
What is the SMILES notation for 3-(3-hydroxy-5-methylphenoxy)azepan-2-one?
The canonical SMILES for 3-(3-hydroxy-5-methylphenoxy)azepan-2-one is Cc1cc(O)cc(OC2CCCCNC2=O)c1.
What is the InChIKey of 3-(3-hydroxy-5-methylphenoxy)azepan-2-one?
The InChIKey is KFBZDLRIJBKADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-6-10(15)8-11(7-9)17-12-4-2-3-5-14-13(12)16/h6-8,12,15H,2-5H2,1H3,(H,14,16).
What are the key properties of 3-(3-hydroxy-5-methylphenoxy)azepan-2-one?
3-(3-hydroxy-5-methylphenoxy)azepan-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-5-methylphenoxy)azepan-2-one is sourced from PubChem (CID 107680235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).