(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde

C8H13NO — CID 58807891

IUPAC(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESCC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21
InChIInChI=1S/C8H13NO/c1-8(2)5-3-9-6(4-10)7(5)8/h4-7,9H,3H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyIYQWORUYRXWCJA-XVMARJQXSA-N
MW139.20 g/mol
LogP0.43
Rot. Bonds1

About (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde

(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (PubChem CID 58807891) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
PubChem CID58807891
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESCC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21
InChIInChI=1S/C8H13NO/c1-8(2)5-3-9-6(4-10)7(5)8/h4-7,9H,3H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyIYQWORUYRXWCJA-XVMARJQXSA-N
XLogP0.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.43
H-Bond Donors ≤ 51
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 (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (CID 58807891) is (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The InChIKey is IYQWORUYRXWCJA-XVMARJQXSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(2)5-3-9-6(4-10)7(5)8/h4-7,9H,3H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is sourced from PubChem (CID 58807891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).