1,3-diazocine-4-carbaldehyde

C7H6N2O — CID 174407660

IUPAC1,3-diazocine-4-carbaldehyde
SMILESO=C/C1=N/C=N\C=CC=C1
InChIInChI=1S/C7H6N2O/c10-5-7-3-1-2-4-8-6-9-7/h1-6H/b2-1?,3-1?,4-2?,7-3?,8-4?,8-6-,9-6-,9-7+
InChIKeyLYCBCIJRTVWTMW-XXBWBCKWSA-N
MW134.14 g/mol
LogP0.74
Rot. Bonds1

About 1,3-diazocine-4-carbaldehyde

1,3-diazocine-4-carbaldehyde (PubChem CID 174407660) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 1,3-diazocine-4-carbaldehyde.

Molecular Properties

Compound Name1,3-diazocine-4-carbaldehyde
PubChem CID174407660
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name1,3-diazocine-4-carbaldehyde
SMILESO=C/C1=N/C=N\C=CC=C1
InChIInChI=1S/C7H6N2O/c10-5-7-3-1-2-4-8-6-9-7/h1-6H/b2-1?,3-1?,4-2?,7-3?,8-4?,8-6-,9-6-,9-7+
InChIKeyLYCBCIJRTVWTMW-XXBWBCKWSA-N
XLogP0.74
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.74
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 1,3-diazocine-4-carbaldehyde?
The IUPAC name of 1,3-diazocine-4-carbaldehyde (CID 174407660) is 1,3-diazocine-4-carbaldehyde.
What is the SMILES notation for 1,3-diazocine-4-carbaldehyde?
The canonical SMILES for 1,3-diazocine-4-carbaldehyde is O=C/C1=N/C=N\C=CC=C1.
What is the InChIKey of 1,3-diazocine-4-carbaldehyde?
The InChIKey is LYCBCIJRTVWTMW-XXBWBCKWSA-N. The full InChI is InChI=1S/C7H6N2O/c10-5-7-3-1-2-4-8-6-9-7/h1-6H/b2-1?,3-1?,4-2?,7-3?,8-4?,8-6-,9-6-,9-7+.
What are the key properties of 1,3-diazocine-4-carbaldehyde?
1,3-diazocine-4-carbaldehyde has a molecular weight of 134.14 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazocine-4-carbaldehyde is sourced from PubChem (CID 174407660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).