3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde

C10H17NO — CID 64992278

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CCC2CCCCC2C1
InChIInChI=1S/C10H17NO/c12-8-11-6-5-9-3-1-2-4-10(9)7-11/h8-10H,1-7H2
InChIKeyIUBQDJAXNCLFHP-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.65
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 64992278) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde
PubChem CID64992278
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CCC2CCCCC2C1
InChIInChI=1S/C10H17NO/c12-8-11-6-5-9-3-1-2-4-10(9)7-11/h8-10H,1-7H2
InChIKeyIUBQDJAXNCLFHP-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde (CID 64992278) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde is O=CN1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is IUBQDJAXNCLFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c12-8-11-6-5-9-3-1-2-4-10(9)7-11/h8-10H,1-7H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 167.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 64992278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).