ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C14H26N2O2 — CID 142314364

IUPACethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(C)=CC1C2.CC.CC
InChIInChI=1S/C10H14N2O2.2C2H6/c1-3-4-14-12-9-5-8(2)6-11(7-9)10(12)13;2*1-2/h3,5,9H,1,4,6-7H2,2H3;2*1-2H3
InChIKeyWRMZAHPYUREIMY-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.22
Rot. Bonds3

About ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 142314364) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Nameethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID142314364
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(C)=CC1C2.CC.CC
InChIInChI=1S/C10H14N2O2.2C2H6/c1-3-4-14-12-9-5-8(2)6-11(7-9)10(12)13;2*1-2/h3,5,9H,1,4,6-7H2,2H3;2*1-2H3
InChIKeyWRMZAHPYUREIMY-UHFFFAOYSA-N
XLogP3.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.22
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-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 142314364) is ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(C)=CC1C2.CC.CC.
What is the InChIKey of ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is WRMZAHPYUREIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.2C2H6/c1-3-4-14-12-9-5-8(2)6-11(7-9)10(12)13;2*1-2/h3,5,9H,1,4,6-7H2,2H3;2*1-2H3.
What are the key properties of ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
ethane;3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 254.37 g/mol, XLogP of 3.22, 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-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 142314364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).