3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde

C7H12N2O — CID 171035207

IUPAC3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde
SMILESO=CC12CCC(CNC1)N2
InChIInChI=1S/C7H12N2O/c10-5-7-2-1-6(9-7)3-8-4-7/h5-6,8-9H,1-4H2
InChIKeyFAAKLPIBENSAJE-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.72
Rot. Bonds1

About 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde

3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde (PubChem CID 171035207) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde
PubChem CID171035207
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde
SMILESO=CC12CCC(CNC1)N2
InChIInChI=1S/C7H12N2O/c10-5-7-2-1-6(9-7)3-8-4-7/h5-6,8-9H,1-4H2
InChIKeyFAAKLPIBENSAJE-UHFFFAOYSA-N
XLogP-0.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
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 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde (CID 171035207) is 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde is O=CC12CCC(CNC1)N2.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde?
The InChIKey is FAAKLPIBENSAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c10-5-7-2-1-6(9-7)3-8-4-7/h5-6,8-9H,1-4H2.
What are the key properties of 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde?
3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde has a molecular weight of 140.19 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octane-1-carbaldehyde is sourced from PubChem (CID 171035207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).