azepan-2-one;propan-2-ol

C9H19NO2 — CID 174895110

IUPACazepan-2-one;propan-2-ol
SMILESCC(C)O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C3H8O/c8-6-4-2-1-3-5-7-6;1-3(2)4/h1-5H2,(H,7,8);3-4H,1-2H3
InChIKeyUPXMQQYLUARDKA-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.06
Rot. Bonds

About azepan-2-one;propan-2-ol

azepan-2-one;propan-2-ol (PubChem CID 174895110) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is azepan-2-one;propan-2-ol.

Molecular Properties

Compound Nameazepan-2-one;propan-2-ol
PubChem CID174895110
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameazepan-2-one;propan-2-ol
SMILESCC(C)O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C3H8O/c8-6-4-2-1-3-5-7-6;1-3(2)4/h1-5H2,(H,7,8);3-4H,1-2H3
InChIKeyUPXMQQYLUARDKA-UHFFFAOYSA-N
XLogP1.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;propan-2-ol?
The IUPAC name of azepan-2-one;propan-2-ol (CID 174895110) is azepan-2-one;propan-2-ol.
What is the SMILES notation for azepan-2-one;propan-2-ol?
The canonical SMILES for azepan-2-one;propan-2-ol is CC(C)O.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;propan-2-ol?
The InChIKey is UPXMQQYLUARDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C3H8O/c8-6-4-2-1-3-5-7-6;1-3(2)4/h1-5H2,(H,7,8);3-4H,1-2H3.
What are the key properties of azepan-2-one;propan-2-ol?
azepan-2-one;propan-2-ol has a molecular weight of 173.26 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;propan-2-ol is sourced from PubChem (CID 174895110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).