azepan-1-ium-2-one

C6H12NO+ — CID 134859792

IUPACazepan-1-ium-2-one
SMILESO=C1CCCCC[NH2+]1
InChIInChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/p+1
InChIKeyJBKVHLHDHHXQEQ-UHFFFAOYSA-O
MW114.17 g/mol
LogP-0.35
Rot. Bonds

About azepan-1-ium-2-one

azepan-1-ium-2-one (PubChem CID 134859792) has the molecular formula C6H12NO+ and a molecular weight of 114.17 g/mol. Its IUPAC name is azepan-1-ium-2-one.

Molecular Properties

Compound Nameazepan-1-ium-2-one
PubChem CID134859792
Molecular FormulaC6H12NO+
Molecular Weight114.17 g/mol
Exact Mass114.09
IUPAC Nameazepan-1-ium-2-one
SMILESO=C1CCCCC[NH2+]1
InChIInChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/p+1
InChIKeyJBKVHLHDHHXQEQ-UHFFFAOYSA-O
XLogP-0.35
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

lithium;cyclohexanone;hydride
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cyclotridecane-1,2-dione
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cyclododecanone
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azane;cyclononanone
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cyclohexane;cyclohexanone;sulfane
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cycloheptanone;cyclohexanone;cyclopentanone;ethane
CID 158721030
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
CID 162466510
oxacyclododecane-2,12-dione
CID 14785770

Frequently Asked Questions

What is the IUPAC name of azepan-1-ium-2-one?
The IUPAC name of azepan-1-ium-2-one (CID 134859792) is azepan-1-ium-2-one.
What is the SMILES notation for azepan-1-ium-2-one?
The canonical SMILES for azepan-1-ium-2-one is O=C1CCCCC[NH2+]1.
What is the InChIKey of azepan-1-ium-2-one?
The InChIKey is JBKVHLHDHHXQEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/p+1.
What are the key properties of azepan-1-ium-2-one?
azepan-1-ium-2-one has a molecular weight of 114.17 g/mol, XLogP of -0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ium-2-one is sourced from PubChem (CID 134859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).