azepan-2-one;butan-2-one

C10H19NO2 — CID 174586665

IUPACazepan-2-one;butan-2-one
SMILESCCC(C)=O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C4H8O/c8-6-4-2-1-3-5-7-6;1-3-4(2)5/h1-5H2,(H,7,8);3H2,1-2H3
InChIKeySXJCDAXKEJGYOR-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.66
Rot. Bonds1

About azepan-2-one;butan-2-one

azepan-2-one;butan-2-one (PubChem CID 174586665) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is azepan-2-one;butan-2-one.

Molecular Properties

Compound Nameazepan-2-one;butan-2-one
PubChem CID174586665
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameazepan-2-one;butan-2-one
SMILESCCC(C)=O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C4H8O/c8-6-4-2-1-3-5-7-6;1-3-4(2)5/h1-5H2,(H,7,8);3H2,1-2H3
InChIKeySXJCDAXKEJGYOR-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;butan-2-one?
The IUPAC name of azepan-2-one;butan-2-one (CID 174586665) is azepan-2-one;butan-2-one.
What is the SMILES notation for azepan-2-one;butan-2-one?
The canonical SMILES for azepan-2-one;butan-2-one is CCC(C)=O.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;butan-2-one?
The InChIKey is SXJCDAXKEJGYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C4H8O/c8-6-4-2-1-3-5-7-6;1-3-4(2)5/h1-5H2,(H,7,8);3H2,1-2H3.
What are the key properties of azepan-2-one;butan-2-one?
azepan-2-one;butan-2-one has a molecular weight of 185.27 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;butan-2-one is sourced from PubChem (CID 174586665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).