1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane

C13H21NO — CID 12570835

IUPAC1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
SMILESCC12CCC=C(N3CCCCCC3)C1O2
InChIInChI=1S/C13H21NO/c1-13-8-6-7-11(12(13)15-13)14-9-4-2-3-5-10-14/h7,12H,2-6,8-10H2,1H3
InChIKeyHASMMSGHRLVSAE-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.70
Rot. Bonds1

About 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane

1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane (PubChem CID 12570835) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane.

Molecular Properties

Compound Name1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
PubChem CID12570835
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
SMILESCC12CCC=C(N3CCCCCC3)C1O2
InChIInChI=1S/C13H21NO/c1-13-8-6-7-11(12(13)15-13)14-9-4-2-3-5-10-14/h7,12H,2-6,8-10H2,1H3
InChIKeyHASMMSGHRLVSAE-UHFFFAOYSA-N
XLogP2.70
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
The IUPAC name of 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane (CID 12570835) is 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane.
What is the SMILES notation for 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
The canonical SMILES for 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane is CC12CCC=C(N3CCCCCC3)C1O2.
What is the InChIKey of 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
The InChIKey is HASMMSGHRLVSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-13-8-6-7-11(12(13)15-13)14-9-4-2-3-5-10-14/h7,12H,2-6,8-10H2,1H3.
What are the key properties of 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane has a molecular weight of 207.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane is sourced from PubChem (CID 12570835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).