1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride

C5H11ClN2O2 — CID 134563278

IUPAC1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride
SMILESCl.O=CN1CCNOCC1
InChIInChI=1S/C5H10N2O2.ClH/c8-5-7-2-1-6-9-4-3-7;/h5-6H,1-4H2;1H
InChIKeyABKKJTPCFDLIPY-UHFFFAOYSA-N
MW166.61 g/mol
LogP-0.60
Rot. Bonds1

About 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride

1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride (PubChem CID 134563278) has the molecular formula C5H11ClN2O2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride
PubChem CID134563278
Molecular FormulaC5H11ClN2O2
Molecular Weight166.61 g/mol
Exact Mass166.05
IUPAC Name1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride
SMILESCl.O=CN1CCNOCC1
InChIInChI=1S/C5H10N2O2.ClH/c8-5-7-2-1-6-9-4-3-7;/h5-6H,1-4H2;1H
InChIKeyABKKJTPCFDLIPY-UHFFFAOYSA-N
XLogP-0.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride?
The IUPAC name of 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride (CID 134563278) is 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride.
What is the SMILES notation for 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride?
The canonical SMILES for 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride is Cl.O=CN1CCNOCC1.
What is the InChIKey of 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride?
The InChIKey is ABKKJTPCFDLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2.ClH/c8-5-7-2-1-6-9-4-3-7;/h5-6H,1-4H2;1H.
What are the key properties of 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride?
1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride has a molecular weight of 166.61 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-oxadiazepane-5-carbaldehyde;hydrochloride is sourced from PubChem (CID 134563278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).