1,3-diazocane-2-carbaldehyde

C7H14N2O — CID 87301579

IUPAC1,3-diazocane-2-carbaldehyde
SMILESO=CC1NCCCCCN1
InChIInChI=1S/C7H14N2O/c10-6-7-8-4-2-1-3-5-9-7/h6-9H,1-5H2
InChIKeyVLUUCMFFMHXTHA-UHFFFAOYSA-N
MW142.20 g/mol
LogP-0.13
Rot. Bonds1

About 1,3-diazocane-2-carbaldehyde

1,3-diazocane-2-carbaldehyde (PubChem CID 87301579) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 1,3-diazocane-2-carbaldehyde.

Molecular Properties

Compound Name1,3-diazocane-2-carbaldehyde
PubChem CID87301579
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name1,3-diazocane-2-carbaldehyde
SMILESO=CC1NCCCCCN1
InChIInChI=1S/C7H14N2O/c10-6-7-8-4-2-1-3-5-9-7/h6-9H,1-5H2
InChIKeyVLUUCMFFMHXTHA-UHFFFAOYSA-N
XLogP-0.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 5-0.13
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-diazocane-2-carbaldehyde?
The IUPAC name of 1,3-diazocane-2-carbaldehyde (CID 87301579) is 1,3-diazocane-2-carbaldehyde.
What is the SMILES notation for 1,3-diazocane-2-carbaldehyde?
The canonical SMILES for 1,3-diazocane-2-carbaldehyde is O=CC1NCCCCCN1.
What is the InChIKey of 1,3-diazocane-2-carbaldehyde?
The InChIKey is VLUUCMFFMHXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c10-6-7-8-4-2-1-3-5-9-7/h6-9H,1-5H2.
What are the key properties of 1,3-diazocane-2-carbaldehyde?
1,3-diazocane-2-carbaldehyde has a molecular weight of 142.20 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazocane-2-carbaldehyde is sourced from PubChem (CID 87301579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).