(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

C8H14N2O — CID 52644091

IUPAC(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2
InChIInChI=1S/C8H14N2O/c1-10-5-7-3-2-6(9-7)4-8(10)11/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyQKAKLAFGBZQMLX-RQJHMYQMSA-N
MW154.21 g/mol
LogP-0.03
Rot. Bonds

About (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 52644091) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID52644091
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2
InChIInChI=1S/C8H14N2O/c1-10-5-7-3-2-6(9-7)4-8(10)11/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyQKAKLAFGBZQMLX-RQJHMYQMSA-N
XLogP-0.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 52644091) is (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one is CN1C[C@@H]2CC[C@H](CC1=O)N2.
What is the InChIKey of (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is QKAKLAFGBZQMLX-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14N2O/c1-10-5-7-3-2-6(9-7)4-8(10)11/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 154.21 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 52644091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).