1,4-diazabicyclo[4.3.1]decan-5-one;methane

C9H18N2O — CID 87338957

IUPAC1,4-diazabicyclo[4.3.1]decan-5-one;methane
SMILESC.O=C1NCCN2CCCC1C2
InChIInChI=1S/C8H14N2O.CH4/c11-8-7-2-1-4-10(6-7)5-3-9-8;/h7H,1-6H2,(H,9,11);1H4
InChIKeyBSFCGNXJBMIWEM-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.46
Rot. Bonds

About 1,4-diazabicyclo[4.3.1]decan-5-one;methane

1,4-diazabicyclo[4.3.1]decan-5-one;methane (PubChem CID 87338957) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1,4-diazabicyclo[4.3.1]decan-5-one;methane.

Molecular Properties

Compound Name1,4-diazabicyclo[4.3.1]decan-5-one;methane
PubChem CID87338957
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1,4-diazabicyclo[4.3.1]decan-5-one;methane
SMILESC.O=C1NCCN2CCCC1C2
InChIInChI=1S/C8H14N2O.CH4/c11-8-7-2-1-4-10(6-7)5-3-9-8;/h7H,1-6H2,(H,9,11);1H4
InChIKeyBSFCGNXJBMIWEM-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[4.3.1]decan-5-one;methane?
The IUPAC name of 1,4-diazabicyclo[4.3.1]decan-5-one;methane (CID 87338957) is 1,4-diazabicyclo[4.3.1]decan-5-one;methane.
What is the SMILES notation for 1,4-diazabicyclo[4.3.1]decan-5-one;methane?
The canonical SMILES for 1,4-diazabicyclo[4.3.1]decan-5-one;methane is C.O=C1NCCN2CCCC1C2.
What is the InChIKey of 1,4-diazabicyclo[4.3.1]decan-5-one;methane?
The InChIKey is BSFCGNXJBMIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.CH4/c11-8-7-2-1-4-10(6-7)5-3-9-8;/h7H,1-6H2,(H,9,11);1H4.
What are the key properties of 1,4-diazabicyclo[4.3.1]decan-5-one;methane?
1,4-diazabicyclo[4.3.1]decan-5-one;methane has a molecular weight of 170.26 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[4.3.1]decan-5-one;methane is sourced from PubChem (CID 87338957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).