5-[(2-hydroxyphenyl)methyl]azepan-4-one

C13H17NO2 — CID 84684800

IUPAC5-[(2-hydroxyphenyl)methyl]azepan-4-one
SMILESO=C1CCNCCC1Cc1ccccc1O
InChIInChI=1S/C13H17NO2/c15-12-4-2-1-3-10(12)9-11-5-7-14-8-6-13(11)16/h1-4,11,14-15H,5-9H2
InChIKeyNTHGOUATFCKQTJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.50
Rot. Bonds2

About 5-[(2-hydroxyphenyl)methyl]azepan-4-one

5-[(2-hydroxyphenyl)methyl]azepan-4-one (PubChem CID 84684800) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-[(2-hydroxyphenyl)methyl]azepan-4-one.

Molecular Properties

Compound Name5-[(2-hydroxyphenyl)methyl]azepan-4-one
PubChem CID84684800
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-[(2-hydroxyphenyl)methyl]azepan-4-one
SMILESO=C1CCNCCC1Cc1ccccc1O
InChIInChI=1S/C13H17NO2/c15-12-4-2-1-3-10(12)9-11-5-7-14-8-6-13(11)16/h1-4,11,14-15H,5-9H2
InChIKeyNTHGOUATFCKQTJ-UHFFFAOYSA-N
XLogP1.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyphenyl)methyl]azepan-4-one?
The IUPAC name of 5-[(2-hydroxyphenyl)methyl]azepan-4-one (CID 84684800) is 5-[(2-hydroxyphenyl)methyl]azepan-4-one.
What is the SMILES notation for 5-[(2-hydroxyphenyl)methyl]azepan-4-one?
The canonical SMILES for 5-[(2-hydroxyphenyl)methyl]azepan-4-one is O=C1CCNCCC1Cc1ccccc1O.
What is the InChIKey of 5-[(2-hydroxyphenyl)methyl]azepan-4-one?
The InChIKey is NTHGOUATFCKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-12-4-2-1-3-10(12)9-11-5-7-14-8-6-13(11)16/h1-4,11,14-15H,5-9H2.
What are the key properties of 5-[(2-hydroxyphenyl)methyl]azepan-4-one?
5-[(2-hydroxyphenyl)methyl]azepan-4-one has a molecular weight of 219.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyphenyl)methyl]azepan-4-one is sourced from PubChem (CID 84684800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).