5H-1,3-diazepine-4-carbaldehyde

C6H6N2O — CID 174467607

IUPAC5H-1,3-diazepine-4-carbaldehyde
SMILESO=CC1=NC=NC=CC1
InChIInChI=1S/C6H6N2O/c9-4-6-2-1-3-7-5-8-6/h1,3-5H,2H2
InChIKeyAIQOPRXPIFMAMC-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.57
Rot. Bonds1

About 5H-1,3-diazepine-4-carbaldehyde

5H-1,3-diazepine-4-carbaldehyde (PubChem CID 174467607) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 5H-1,3-diazepine-4-carbaldehyde.

Molecular Properties

Compound Name5H-1,3-diazepine-4-carbaldehyde
PubChem CID174467607
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name5H-1,3-diazepine-4-carbaldehyde
SMILESO=CC1=NC=NC=CC1
InChIInChI=1S/C6H6N2O/c9-4-6-2-1-3-7-5-8-6/h1,3-5H,2H2
InChIKeyAIQOPRXPIFMAMC-UHFFFAOYSA-N
XLogP0.57
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.57
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 5H-1,3-diazepine-4-carbaldehyde?
The IUPAC name of 5H-1,3-diazepine-4-carbaldehyde (CID 174467607) is 5H-1,3-diazepine-4-carbaldehyde.
What is the SMILES notation for 5H-1,3-diazepine-4-carbaldehyde?
The canonical SMILES for 5H-1,3-diazepine-4-carbaldehyde is O=CC1=NC=NC=CC1.
What is the InChIKey of 5H-1,3-diazepine-4-carbaldehyde?
The InChIKey is AIQOPRXPIFMAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c9-4-6-2-1-3-7-5-8-6/h1,3-5H,2H2.
What are the key properties of 5H-1,3-diazepine-4-carbaldehyde?
5H-1,3-diazepine-4-carbaldehyde has a molecular weight of 122.13 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,3-diazepine-4-carbaldehyde is sourced from PubChem (CID 174467607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).