azepane-2,7-dione;ethane

C8H15NO2 — CID 145404800

IUPACazepane-2,7-dione;ethane
SMILESCC.O=C1CCCCC(=O)N1
InChIInChI=1S/C6H9NO2.C2H6/c8-5-3-1-2-4-6(9)7-5;1-2/h1-4H2,(H,7,8,9);1-2H3
InChIKeyHDIGGQAJKAZXOG-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.23
Rot. Bonds

About azepane-2,7-dione;ethane

azepane-2,7-dione;ethane (PubChem CID 145404800) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is azepane-2,7-dione;ethane.

Molecular Properties

Compound Nameazepane-2,7-dione;ethane
PubChem CID145404800
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameazepane-2,7-dione;ethane
SMILESCC.O=C1CCCCC(=O)N1
InChIInChI=1S/C6H9NO2.C2H6/c8-5-3-1-2-4-6(9)7-5;1-2/h1-4H2,(H,7,8,9);1-2H3
InChIKeyHDIGGQAJKAZXOG-UHFFFAOYSA-N
XLogP1.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 70395227
CID 70395227
CID 157384744
CID 157384744
formic acid;piperidine-2,6-dione
CID 175983353
azepan-2-one;ethane
CID 91592472
dimethylsulfanium;pyrrolidine-2,5-dione;chloride
CID 22025404
pyrrolidine-2,5-dione;sulfanylidenemolybdenum
CID 158754348
1,5,6,7,8,9-hexahydro-3-benzazepine-2,4-dione
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CID 54451151

Frequently Asked Questions

What is the IUPAC name of azepane-2,7-dione;ethane?
The IUPAC name of azepane-2,7-dione;ethane (CID 145404800) is azepane-2,7-dione;ethane.
What is the SMILES notation for azepane-2,7-dione;ethane?
The canonical SMILES for azepane-2,7-dione;ethane is CC.O=C1CCCCC(=O)N1.
What is the InChIKey of azepane-2,7-dione;ethane?
The InChIKey is HDIGGQAJKAZXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C2H6/c8-5-3-1-2-4-6(9)7-5;1-2/h1-4H2,(H,7,8,9);1-2H3.
What are the key properties of azepane-2,7-dione;ethane?
azepane-2,7-dione;ethane has a molecular weight of 157.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-2,7-dione;ethane is sourced from PubChem (CID 145404800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).