azepan-2-one;1-phenylpropane-1,1-diol

C15H23NO3 — CID 174768903

IUPACazepan-2-one;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=C1CCCCCN1
InChIInChI=1S/C9H12O2.C6H11NO/c1-2-9(10,11)8-6-4-3-5-7-8;8-6-4-2-1-3-5-7-6/h3-7,10-11H,2H2,1H3;1-5H2,(H,7,8)
InChIKeyITINAPXWCSBZHM-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.91
Rot. Bonds2

About azepan-2-one;1-phenylpropane-1,1-diol

azepan-2-one;1-phenylpropane-1,1-diol (PubChem CID 174768903) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is azepan-2-one;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Nameazepan-2-one;1-phenylpropane-1,1-diol
PubChem CID174768903
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameazepan-2-one;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=C1CCCCCN1
InChIInChI=1S/C9H12O2.C6H11NO/c1-2-9(10,11)8-6-4-3-5-7-8;8-6-4-2-1-3-5-7-6/h3-7,10-11H,2H2,1H3;1-5H2,(H,7,8)
InChIKeyITINAPXWCSBZHM-UHFFFAOYSA-N
XLogP1.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 102100276
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ethanol;pyrrolidin-2-one;1,2-xylene
CID 67627345
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
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magnesium azepan-2-one
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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;1-phenylpropane-1,1-diol?
The IUPAC name of azepan-2-one;1-phenylpropane-1,1-diol (CID 174768903) is azepan-2-one;1-phenylpropane-1,1-diol.
What is the SMILES notation for azepan-2-one;1-phenylpropane-1,1-diol?
The canonical SMILES for azepan-2-one;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;1-phenylpropane-1,1-diol?
The InChIKey is ITINAPXWCSBZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H11NO/c1-2-9(10,11)8-6-4-3-5-7-8;8-6-4-2-1-3-5-7-6/h3-7,10-11H,2H2,1H3;1-5H2,(H,7,8).
What are the key properties of azepan-2-one;1-phenylpropane-1,1-diol?
azepan-2-one;1-phenylpropane-1,1-diol has a molecular weight of 265.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;1-phenylpropane-1,1-diol is sourced from PubChem (CID 174768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).