ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene

C9H17N — CID 91494104

IUPACethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene
SMILESCC.CN1C2CC=CCC21
InChIInChI=1S/C7H11N.C2H6/c1-8-6-4-2-3-5-7(6)8;1-2/h2-3,6-7H,4-5H2,1H3;1-2H3
InChIKeySRULITHJGFOTKI-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.05
Rot. Bonds

About ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene

ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 91494104) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Nameethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID91494104
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Nameethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene
SMILESCC.CN1C2CC=CCC21
InChIInChI=1S/C7H11N.C2H6/c1-8-6-4-2-3-5-7(6)8;1-2/h2-3,6-7H,4-5H2,1H3;1-2H3
InChIKeySRULITHJGFOTKI-UHFFFAOYSA-N
XLogP2.05
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene (CID 91494104) is ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene is CC.CN1C2CC=CCC21.
What is the InChIKey of ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is SRULITHJGFOTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2H6/c1-8-6-4-2-3-5-7(6)8;1-2/h2-3,6-7H,4-5H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene?
ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 139.24 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 91494104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).