3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde

C8H13NO — CID 130942682

IUPAC3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
SMILESCN1CC2CC(C1)C2C=O
InChIInChI=1S/C8H13NO/c1-9-3-6-2-7(4-9)8(6)5-10/h5-8H,2-4H2,1H3
InChIKeyRNMABDTVQNGUOV-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.38
Rot. Bonds1

About 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde

3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde (PubChem CID 130942682) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
PubChem CID130942682
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
SMILESCN1CC2CC(C1)C2C=O
InChIInChI=1S/C8H13NO/c1-9-3-6-2-7(4-9)8(6)5-10/h5-8H,2-4H2,1H3
InChIKeyRNMABDTVQNGUOV-UHFFFAOYSA-N
XLogP0.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
The IUPAC name of 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde (CID 130942682) is 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
The canonical SMILES for 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde is CN1CC2CC(C1)C2C=O.
What is the InChIKey of 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
The InChIKey is RNMABDTVQNGUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-9-3-6-2-7(4-9)8(6)5-10/h5-8H,2-4H2,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde?
3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[3.1.1]heptane-6-carbaldehyde is sourced from PubChem (CID 130942682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).