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

C6H9NO — CID 89128835

IUPAC(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESO=C[C@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C6H9NO/c8-3-6-5-1-4(5)2-7-6/h3-7H,1-2H2/t4-,5-,6+/m0/s1
InChIKeyBWOYSPXVDHBNLR-HCWXCVPCSA-N
MW111.14 g/mol
LogP-0.21
Rot. Bonds1

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

(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (PubChem CID 89128835) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
PubChem CID89128835
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESO=C[C@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C6H9NO/c8-3-6-5-1-4(5)2-7-6/h3-7H,1-2H2/t4-,5-,6+/m0/s1
InChIKeyBWOYSPXVDHBNLR-HCWXCVPCSA-N
XLogP-0.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-0.21
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 (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The IUPAC name of (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (CID 89128835) is (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.
What is the SMILES notation for (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The canonical SMILES for (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is O=C[C@H]1NC[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The InChIKey is BWOYSPXVDHBNLR-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H9NO/c8-3-6-5-1-4(5)2-7-6/h3-7H,1-2H2/t4-,5-,6+/m0/s1.
What are the key properties of (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde has a molecular weight of 111.14 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is sourced from PubChem (CID 89128835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).