1,3-diazinane-2-carbaldehyde

C5H10N2O — CID 23344075

IUPAC1,3-diazinane-2-carbaldehyde
SMILESO=CC1NCCCN1
InChIInChI=1S/C5H10N2O/c8-4-5-6-2-1-3-7-5/h4-7H,1-3H2
InChIKeyRFJKFZBWYLRBFV-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.91
Rot. Bonds1

About 1,3-diazinane-2-carbaldehyde

1,3-diazinane-2-carbaldehyde (PubChem CID 23344075) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1,3-diazinane-2-carbaldehyde.

Molecular Properties

Compound Name1,3-diazinane-2-carbaldehyde
PubChem CID23344075
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1,3-diazinane-2-carbaldehyde
SMILESO=CC1NCCCN1
InChIInChI=1S/C5H10N2O/c8-4-5-6-2-1-3-7-5/h4-7H,1-3H2
InChIKeyRFJKFZBWYLRBFV-UHFFFAOYSA-N
XLogP-0.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
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 1,3-diazinane-2-carbaldehyde?
The IUPAC name of 1,3-diazinane-2-carbaldehyde (CID 23344075) is 1,3-diazinane-2-carbaldehyde.
What is the SMILES notation for 1,3-diazinane-2-carbaldehyde?
The canonical SMILES for 1,3-diazinane-2-carbaldehyde is O=CC1NCCCN1.
What is the InChIKey of 1,3-diazinane-2-carbaldehyde?
The InChIKey is RFJKFZBWYLRBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c8-4-5-6-2-1-3-7-5/h4-7H,1-3H2.
What are the key properties of 1,3-diazinane-2-carbaldehyde?
1,3-diazinane-2-carbaldehyde has a molecular weight of 114.15 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-2-carbaldehyde is sourced from PubChem (CID 23344075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).