5H-1,4-diazepine-2-carbaldehyde

C6H6N2O — CID 123776140

IUPAC5H-1,4-diazepine-2-carbaldehyde
SMILESO=CC1=NC=CCN=C1
InChIInChI=1S/C6H6N2O/c9-5-6-4-7-2-1-3-8-6/h1,3-5H,2H2
InChIKeySNHDLNRTAFXPCH-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.22
Rot. Bonds1

About 5H-1,4-diazepine-2-carbaldehyde

5H-1,4-diazepine-2-carbaldehyde (PubChem CID 123776140) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 5H-1,4-diazepine-2-carbaldehyde.

Molecular Properties

Compound Name5H-1,4-diazepine-2-carbaldehyde
PubChem CID123776140
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name5H-1,4-diazepine-2-carbaldehyde
SMILESO=CC1=NC=CCN=C1
InChIInChI=1S/C6H6N2O/c9-5-6-4-7-2-1-3-8-6/h1,3-5H,2H2
InChIKeySNHDLNRTAFXPCH-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
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-1,4-diazepine-2-carbaldehyde?
The IUPAC name of 5H-1,4-diazepine-2-carbaldehyde (CID 123776140) is 5H-1,4-diazepine-2-carbaldehyde.
What is the SMILES notation for 5H-1,4-diazepine-2-carbaldehyde?
The canonical SMILES for 5H-1,4-diazepine-2-carbaldehyde is O=CC1=NC=CCN=C1.
What is the InChIKey of 5H-1,4-diazepine-2-carbaldehyde?
The InChIKey is SNHDLNRTAFXPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c9-5-6-4-7-2-1-3-8-6/h1,3-5H,2H2.
What are the key properties of 5H-1,4-diazepine-2-carbaldehyde?
5H-1,4-diazepine-2-carbaldehyde has a molecular weight of 122.13 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-diazepine-2-carbaldehyde is sourced from PubChem (CID 123776140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).