azepan-2-one;propane-1,2,3-triol

C9H19NO4 — CID 67586628

IUPACazepan-2-one;propane-1,2,3-triol
SMILESO=C1CCCCCN1.OCC(O)CO
InChIInChI=1S/C6H11NO.C3H8O3/c8-6-4-2-1-3-5-7-6;4-1-3(6)2-5/h1-5H2,(H,7,8);3-6H,1-2H2
InChIKeyRQLWMWKBYHOFOQ-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.99
Rot. Bonds2

About azepan-2-one;propane-1,2,3-triol

azepan-2-one;propane-1,2,3-triol (PubChem CID 67586628) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is azepan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Nameazepan-2-one;propane-1,2,3-triol
PubChem CID67586628
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Nameazepan-2-one;propane-1,2,3-triol
SMILESO=C1CCCCCN1.OCC(O)CO
InChIInChI=1S/C6H11NO.C3H8O3/c8-6-4-2-1-3-5-7-6;4-1-3(6)2-5/h1-5H2,(H,7,8);3-6H,1-2H2
InChIKeyRQLWMWKBYHOFOQ-UHFFFAOYSA-N
XLogP-0.99
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;propane-1,2,3-triol?
The IUPAC name of azepan-2-one;propane-1,2,3-triol (CID 67586628) is azepan-2-one;propane-1,2,3-triol.
What is the SMILES notation for azepan-2-one;propane-1,2,3-triol?
The canonical SMILES for azepan-2-one;propane-1,2,3-triol is O=C1CCCCCN1.OCC(O)CO.
What is the InChIKey of azepan-2-one;propane-1,2,3-triol?
The InChIKey is RQLWMWKBYHOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C3H8O3/c8-6-4-2-1-3-5-7-6;4-1-3(6)2-5/h1-5H2,(H,7,8);3-6H,1-2H2.
What are the key properties of azepan-2-one;propane-1,2,3-triol?
azepan-2-one;propane-1,2,3-triol has a molecular weight of 205.25 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 67586628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).