1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one

C9H16N2O — CID 53242130

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2CC(C1)N2
InChIInChI=1S/C9H16N2O/c1-6(2)9(12)11-4-7-3-8(5-11)10-7/h6-8,10H,3-5H2,1-2H3
InChIKeyPKIKIQOOXGRVIT-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.22
Rot. Bonds1

About 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one

1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one (PubChem CID 53242130) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one
PubChem CID53242130
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2CC(C1)N2
InChIInChI=1S/C9H16N2O/c1-6(2)9(12)11-4-7-3-8(5-11)10-7/h6-8,10H,3-5H2,1-2H3
InChIKeyPKIKIQOOXGRVIT-UHFFFAOYSA-N
XLogP0.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one (CID 53242130) is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CC2CC(C1)N2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one?
The InChIKey is PKIKIQOOXGRVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6(2)9(12)11-4-7-3-8(5-11)10-7/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one?
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 53242130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).