(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde

C10H16N2O2 — CID 38999805

IUPAC(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde
SMILESC[C@]12CNC[C@](C)(CN(C=O)C1)C2=O
InChIInChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3/t9-,10+
InChIKeyVEBVOFDMDLVPKL-AOOOYVTPSA-N
MW196.25 g/mol
LogP-0.36
Rot. Bonds1

About (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde

(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde (PubChem CID 38999805) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde
PubChem CID38999805
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde
SMILESC[C@]12CNC[C@](C)(CN(C=O)C1)C2=O
InChIInChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3/t9-,10+
InChIKeyVEBVOFDMDLVPKL-AOOOYVTPSA-N
XLogP-0.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde?
The IUPAC name of (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde (CID 38999805) is (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde.
What is the SMILES notation for (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde?
The canonical SMILES for (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde is C[C@]12CNC[C@](C)(CN(C=O)C1)C2=O.
What is the InChIKey of (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde?
The InChIKey is VEBVOFDMDLVPKL-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3/t9-,10+.
What are the key properties of (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde?
(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde is sourced from PubChem (CID 38999805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).