ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C12H22N2O2 — CID 142314336

IUPACethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCC.CCCON1C(=O)N2CC(C)=CC1C2
InChIInChI=1S/C10H16N2O2.C2H6/c1-3-4-14-12-9-5-8(2)6-11(7-9)10(12)13;1-2/h5,9H,3-4,6-7H2,1-2H3;1-2H3
InChIKeyHUGVNKYQOGUORW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.42
Rot. Bonds3

About ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 142314336) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Nameethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID142314336
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCC.CCCON1C(=O)N2CC(C)=CC1C2
InChIInChI=1S/C10H16N2O2.C2H6/c1-3-4-14-12-9-5-8(2)6-11(7-9)10(12)13;1-2/h5,9H,3-4,6-7H2,1-2H3;1-2H3
InChIKeyHUGVNKYQOGUORW-UHFFFAOYSA-N
XLogP2.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 142314336) is ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is CC.CCCON1C(=O)N2CC(C)=CC1C2.
What is the InChIKey of ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is HUGVNKYQOGUORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C2H6/c1-3-4-14-12-9-5-8(2)6-11(7-9)10(12)13;1-2/h5,9H,3-4,6-7H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 226.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-6-propoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 142314336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).