(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde

C9H13NO — CID 173117454

IUPAC(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde
SMILESCN1[C@@H]2C=CC[C@@]1(C=O)CC2
InChIInChI=1S/C9H13NO/c1-10-8-3-2-5-9(10,7-11)6-4-8/h2-3,7-8H,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyXPTJRQKDWBBCEA-BDAKNGLRSA-N
MW151.21 g/mol
LogP0.98
Rot. Bonds1

About (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde

(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde (PubChem CID 173117454) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde
PubChem CID173117454
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde
SMILESCN1[C@@H]2C=CC[C@@]1(C=O)CC2
InChIInChI=1S/C9H13NO/c1-10-8-3-2-5-9(10,7-11)6-4-8/h2-3,7-8H,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyXPTJRQKDWBBCEA-BDAKNGLRSA-N
XLogP0.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde?
The IUPAC name of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde (CID 173117454) is (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde is CN1[C@@H]2C=CC[C@@]1(C=O)CC2.
What is the InChIKey of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde?
The InChIKey is XPTJRQKDWBBCEA-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H13NO/c1-10-8-3-2-5-9(10,7-11)6-4-8/h2-3,7-8H,4-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde?
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde has a molecular weight of 151.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde is sourced from PubChem (CID 173117454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).