3-oxo-1,4-diazepane-1-carbaldehyde

C6H10N2O2 — CID 65361674

IUPAC3-oxo-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCNC(=O)C1
InChIInChI=1S/C6H10N2O2/c9-5-8-3-1-2-7-6(10)4-8/h5H,1-4H2,(H,7,10)
InChIKeyLFWNNOYYUAKZBU-UHFFFAOYSA-N
MW142.16 g/mol
LogP-1.04
Rot. Bonds1

About 3-oxo-1,4-diazepane-1-carbaldehyde

3-oxo-1,4-diazepane-1-carbaldehyde (PubChem CID 65361674) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 3-oxo-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name3-oxo-1,4-diazepane-1-carbaldehyde
PubChem CID65361674
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name3-oxo-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCNC(=O)C1
InChIInChI=1S/C6H10N2O2/c9-5-8-3-1-2-7-6(10)4-8/h5H,1-4H2,(H,7,10)
InChIKeyLFWNNOYYUAKZBU-UHFFFAOYSA-N
XLogP-1.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 3-oxo-1,4-diazepane-1-carbaldehyde (CID 65361674) is 3-oxo-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 3-oxo-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 3-oxo-1,4-diazepane-1-carbaldehyde is O=CN1CCCNC(=O)C1.
What is the InChIKey of 3-oxo-1,4-diazepane-1-carbaldehyde?
The InChIKey is LFWNNOYYUAKZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c9-5-8-3-1-2-7-6(10)4-8/h5H,1-4H2,(H,7,10).
What are the key properties of 3-oxo-1,4-diazepane-1-carbaldehyde?
3-oxo-1,4-diazepane-1-carbaldehyde has a molecular weight of 142.16 g/mol, XLogP of -1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 65361674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).