5-ethyl-1,4-diazepane-5-carbaldehyde

C8H16N2O — CID 134171585

IUPAC5-ethyl-1,4-diazepane-5-carbaldehyde
SMILESCCC1(C=O)CCNCCN1
InChIInChI=1S/C8H16N2O/c1-2-8(7-11)3-4-9-5-6-10-8/h7,9-10H,2-6H2,1H3
InChIKeyNBSIZFBYORTPCK-UHFFFAOYSA-N
MW156.23 g/mol
LogP-0.08
Rot. Bonds2

About 5-ethyl-1,4-diazepane-5-carbaldehyde

5-ethyl-1,4-diazepane-5-carbaldehyde (PubChem CID 134171585) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 5-ethyl-1,4-diazepane-5-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-1,4-diazepane-5-carbaldehyde
PubChem CID134171585
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name5-ethyl-1,4-diazepane-5-carbaldehyde
SMILESCCC1(C=O)CCNCCN1
InChIInChI=1S/C8H16N2O/c1-2-8(7-11)3-4-9-5-6-10-8/h7,9-10H,2-6H2,1H3
InChIKeyNBSIZFBYORTPCK-UHFFFAOYSA-N
XLogP-0.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.08
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 5-ethyl-1,4-diazepane-5-carbaldehyde?
The IUPAC name of 5-ethyl-1,4-diazepane-5-carbaldehyde (CID 134171585) is 5-ethyl-1,4-diazepane-5-carbaldehyde.
What is the SMILES notation for 5-ethyl-1,4-diazepane-5-carbaldehyde?
The canonical SMILES for 5-ethyl-1,4-diazepane-5-carbaldehyde is CCC1(C=O)CCNCCN1.
What is the InChIKey of 5-ethyl-1,4-diazepane-5-carbaldehyde?
The InChIKey is NBSIZFBYORTPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-2-8(7-11)3-4-9-5-6-10-8/h7,9-10H,2-6H2,1H3.
What are the key properties of 5-ethyl-1,4-diazepane-5-carbaldehyde?
5-ethyl-1,4-diazepane-5-carbaldehyde has a molecular weight of 156.23 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,4-diazepane-5-carbaldehyde is sourced from PubChem (CID 134171585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).