1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one

C12H22N2O — CID 79080044

IUPAC1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
SMILESCCCC(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H22N2O/c1-3-4-12(15)14-8-7-10-5-6-11(9-14)13(10)2/h10-11H,3-9H2,1-2H3
InChIKeyZWYFJJQRDCOCCP-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.48
Rot. Bonds2

About 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one

1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one (PubChem CID 79080044) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
PubChem CID79080044
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
SMILESCCCC(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H22N2O/c1-3-4-12(15)14-8-7-10-5-6-11(9-14)13(10)2/h10-11H,3-9H2,1-2H3
InChIKeyZWYFJJQRDCOCCP-UHFFFAOYSA-N
XLogP1.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The IUPAC name of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one (CID 79080044) is 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one.
What is the SMILES notation for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The canonical SMILES for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one is CCCC(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The InChIKey is ZWYFJJQRDCOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-4-12(15)14-8-7-10-5-6-11(9-14)13(10)2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one is sourced from PubChem (CID 79080044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).