2-(1,4-diazocin-5-yl)acetaldehyde

C8H8N2O — CID 175865791

IUPAC2-(1,4-diazocin-5-yl)acetaldehyde
SMILESO=CCC1=CC=C/N=C\C=N/1
InChIInChI=1S/C8H8N2O/c11-7-3-8-2-1-4-9-5-6-10-8/h1-2,4-7H,3H2/b2-1?,4-1?,6-5-,8-2?,9-4?,9-5-,10-6-,10-8?
InChIKeyAPOXIPCHPRTOJA-PYYHDYBBSA-N
MW148.16 g/mol
LogP1.13
Rot. Bonds2

About 2-(1,4-diazocin-5-yl)acetaldehyde

2-(1,4-diazocin-5-yl)acetaldehyde (PubChem CID 175865791) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-(1,4-diazocin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,4-diazocin-5-yl)acetaldehyde
PubChem CID175865791
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-(1,4-diazocin-5-yl)acetaldehyde
SMILESO=CCC1=CC=C/N=C\C=N/1
InChIInChI=1S/C8H8N2O/c11-7-3-8-2-1-4-9-5-6-10-8/h1-2,4-7H,3H2/b2-1?,4-1?,6-5-,8-2?,9-4?,9-5-,10-6-,10-8?
InChIKeyAPOXIPCHPRTOJA-PYYHDYBBSA-N
XLogP1.13
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazocin-5-yl)acetaldehyde?
The IUPAC name of 2-(1,4-diazocin-5-yl)acetaldehyde (CID 175865791) is 2-(1,4-diazocin-5-yl)acetaldehyde.
What is the SMILES notation for 2-(1,4-diazocin-5-yl)acetaldehyde?
The canonical SMILES for 2-(1,4-diazocin-5-yl)acetaldehyde is O=CCC1=CC=C/N=C\C=N/1.
What is the InChIKey of 2-(1,4-diazocin-5-yl)acetaldehyde?
The InChIKey is APOXIPCHPRTOJA-PYYHDYBBSA-N. The full InChI is InChI=1S/C8H8N2O/c11-7-3-8-2-1-4-9-5-6-10-8/h1-2,4-7H,3H2/b2-1?,4-1?,6-5-,8-2?,9-4?,9-5-,10-6-,10-8?.
What are the key properties of 2-(1,4-diazocin-5-yl)acetaldehyde?
2-(1,4-diazocin-5-yl)acetaldehyde has a molecular weight of 148.16 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazocin-5-yl)acetaldehyde is sourced from PubChem (CID 175865791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).