ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one

C12H24N2O — CID 177160887

IUPACethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
SMILESCC.CCCC(=O)N1CC2CC1CN2C
InChIInChI=1S/C10H18N2O.C2H6/c1-3-4-10(13)12-7-8-5-9(12)6-11(8)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyALZYCOHDLIMUBW-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.73
Rot. Bonds2

About ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one

ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one (PubChem CID 177160887) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one.

Molecular Properties

Compound Nameethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
PubChem CID177160887
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Nameethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
SMILESCC.CCCC(=O)N1CC2CC1CN2C
InChIInChI=1S/C10H18N2O.C2H6/c1-3-4-10(13)12-7-8-5-9(12)6-11(8)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3
InChIKeyALZYCOHDLIMUBW-UHFFFAOYSA-N
XLogP1.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one?
The IUPAC name of ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one (CID 177160887) is ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one.
What is the SMILES notation for ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one?
The canonical SMILES for ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one is CC.CCCC(=O)N1CC2CC1CN2C.
What is the InChIKey of ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one?
The InChIKey is ALZYCOHDLIMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C2H6/c1-3-4-10(13)12-7-8-5-9(12)6-11(8)2;1-2/h8-9H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one?
ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one is sourced from PubChem (CID 177160887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).