ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one

C14H23NO — CID 169152992

IUPACethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one
SMILESC=c1c(=O)c(C)c2n(c1=C)CC2.CC.CC
InChIInChI=1S/C10H11NO.2C2H6/c1-6-8(3)11-5-4-9(11)7(2)10(6)12;2*1-2/h1,3-5H2,2H3;2*1-2H3
InChIKeyDBWJLBSSCADWBY-UHFFFAOYSA-N
MW221.34 g/mol
LogP1.59
Rot. Bonds

About ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one

ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one (PubChem CID 169152992) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one.

Molecular Properties

Compound Nameethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one
PubChem CID169152992
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one
SMILESC=c1c(=O)c(C)c2n(c1=C)CC2.CC.CC
InChIInChI=1S/C10H11NO.2C2H6/c1-6-8(3)11-5-4-9(11)7(2)10(6)12;2*1-2/h1,3-5H2,2H3;2*1-2H3
InChIKeyDBWJLBSSCADWBY-UHFFFAOYSA-N
XLogP1.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one?
The IUPAC name of ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one (CID 169152992) is ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one.
What is the SMILES notation for ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one?
The canonical SMILES for ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one is C=c1c(=O)c(C)c2n(c1=C)CC2.CC.CC.
What is the InChIKey of ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one?
The InChIKey is DBWJLBSSCADWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.2C2H6/c1-6-8(3)11-5-4-9(11)7(2)10(6)12;2*1-2/h1,3-5H2,2H3;2*1-2H3.
What are the key properties of ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one?
ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one has a molecular weight of 221.34 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2,3-dimethylidene-1-azabicyclo[4.2.0]oct-5-en-4-one is sourced from PubChem (CID 169152992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).