1,5-diazocine-2-carbaldehyde

C7H6N2O — CID 174667980

IUPAC1,5-diazocine-2-carbaldehyde
SMILESO=C/C1=N/C=C/C=N\C=C1
InChIInChI=1S/C7H6N2O/c10-6-7-2-5-8-3-1-4-9-7/h1-6H/b3-1?,4-1?,5-2?,7-2?,8-3-,8-5?,9-4?,9-7+
InChIKeyKRKICMFQZFAZEG-MRQZGWKNSA-N
MW134.14 g/mol
LogP0.74
Rot. Bonds1

About 1,5-diazocine-2-carbaldehyde

1,5-diazocine-2-carbaldehyde (PubChem CID 174667980) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 1,5-diazocine-2-carbaldehyde.

Molecular Properties

Compound Name1,5-diazocine-2-carbaldehyde
PubChem CID174667980
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name1,5-diazocine-2-carbaldehyde
SMILESO=C/C1=N/C=C/C=N\C=C1
InChIInChI=1S/C7H6N2O/c10-6-7-2-5-8-3-1-4-9-7/h1-6H/b3-1?,4-1?,5-2?,7-2?,8-3-,8-5?,9-4?,9-7+
InChIKeyKRKICMFQZFAZEG-MRQZGWKNSA-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'}

Analyze 1,5-diazocine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylimino-3-[(Z)-prop-1-enyl]iminopropanal
CID 89483958
2-Ethenyliminobut-3-enal
CID 123258299
5H-1,4-diazepine-3-carbaldehyde
CID 123466908
5H-1,4-diazepine-2-carbaldehyde
CID 123776140
(Z)-4-(ethylideneamino)-2-iminobut-3-enal
CID 134518111

Frequently Asked Questions

What is the IUPAC name of 1,5-diazocine-2-carbaldehyde?
The IUPAC name of 1,5-diazocine-2-carbaldehyde (CID 174667980) is 1,5-diazocine-2-carbaldehyde.
What is the SMILES notation for 1,5-diazocine-2-carbaldehyde?
The canonical SMILES for 1,5-diazocine-2-carbaldehyde is O=C/C1=N/C=C/C=N\C=C1.
What is the InChIKey of 1,5-diazocine-2-carbaldehyde?
The InChIKey is KRKICMFQZFAZEG-MRQZGWKNSA-N. The full InChI is InChI=1S/C7H6N2O/c10-6-7-2-5-8-3-1-4-9-7/h1-6H/b3-1?,4-1?,5-2?,7-2?,8-3-,8-5?,9-4?,9-7+.
What are the key properties of 1,5-diazocine-2-carbaldehyde?
1,5-diazocine-2-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 1,5-diazocine-2-carbaldehyde is sourced from PubChem (CID 174667980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).