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

C11H22N2O — CID 156813535

IUPAC1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
SMILESCC.CCC(=O)CN1CC2CC1CN2
InChIInChI=1S/C9H16N2O.C2H6/c1-2-9(12)6-11-5-7-3-8(11)4-10-7;1-2/h7-8,10H,2-6H2,1H3;1-2H3
InChIKeyDPFKVYIRLDQYAC-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.04
Rot. Bonds3

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

1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane (PubChem CID 156813535) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane.

Molecular Properties

Compound Name1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
PubChem CID156813535
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
SMILESCC.CCC(=O)CN1CC2CC1CN2
InChIInChI=1S/C9H16N2O.C2H6/c1-2-9(12)6-11-5-7-3-8(11)4-10-7;1-2/h7-8,10H,2-6H2,1H3;1-2H3
InChIKeyDPFKVYIRLDQYAC-UHFFFAOYSA-N
XLogP1.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane?
The IUPAC name of 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane (CID 156813535) is 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane.
What is the SMILES notation for 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane?
The canonical SMILES for 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane is CC.CCC(=O)CN1CC2CC1CN2.
What is the InChIKey of 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane?
The InChIKey is DPFKVYIRLDQYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C2H6/c1-2-9(12)6-11-5-7-3-8(11)4-10-7;1-2/h7-8,10H,2-6H2,1H3;1-2H3.
What are the key properties of 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane?
1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane has a molecular weight of 198.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane is sourced from PubChem (CID 156813535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).