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

C9H15NO — CID 146214552

IUPAC(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESCN1C[C@@H]2[C@H]([C@H]1C=O)C2(C)C
InChIInChI=1S/C9H15NO/c1-9(2)6-4-10(3)7(5-11)8(6)9/h5-8H,4H2,1-3H3/t6-,7-,8-/m1/s1
InChIKeyNXGUAOPLPSSLKT-BWZBUEFSSA-N
MW153.22 g/mol
LogP0.77
Rot. Bonds1

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

(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (PubChem CID 146214552) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
PubChem CID146214552
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESCN1C[C@@H]2[C@H]([C@H]1C=O)C2(C)C
InChIInChI=1S/C9H15NO/c1-9(2)6-4-10(3)7(5-11)8(6)9/h5-8H,4H2,1-3H3/t6-,7-,8-/m1/s1
InChIKeyNXGUAOPLPSSLKT-BWZBUEFSSA-N
XLogP0.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.77
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 (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The IUPAC name of (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (CID 146214552) is (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.
What is the SMILES notation for (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The canonical SMILES for (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is CN1C[C@@H]2[C@H]([C@H]1C=O)C2(C)C.
What is the InChIKey of (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The InChIKey is NXGUAOPLPSSLKT-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H15NO/c1-9(2)6-4-10(3)7(5-11)8(6)9/h5-8H,4H2,1-3H3/t6-,7-,8-/m1/s1.
What are the key properties of (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde has a molecular weight of 153.22 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is sourced from PubChem (CID 146214552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).