2-(2-aminoethyl)diazetidine-3-carbaldehyde

C5H11N3O — CID 129289752

IUPAC2-(2-aminoethyl)diazetidine-3-carbaldehyde
SMILESNCCN1NCC1C=O
InChIInChI=1S/C5H11N3O/c6-1-2-8-5(4-9)3-7-8/h4-5,7H,1-3,6H2
InChIKeyMJSOUNNKHUHCEG-UHFFFAOYSA-N
MW129.16 g/mol
LogP-1.67
Rot. Bonds3

About 2-(2-aminoethyl)diazetidine-3-carbaldehyde

2-(2-aminoethyl)diazetidine-3-carbaldehyde (PubChem CID 129289752) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-(2-aminoethyl)diazetidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-aminoethyl)diazetidine-3-carbaldehyde
PubChem CID129289752
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name2-(2-aminoethyl)diazetidine-3-carbaldehyde
SMILESNCCN1NCC1C=O
InChIInChI=1S/C5H11N3O/c6-1-2-8-5(4-9)3-7-8/h4-5,7H,1-3,6H2
InChIKeyMJSOUNNKHUHCEG-UHFFFAOYSA-N
XLogP-1.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)diazetidine-3-carbaldehyde?
The IUPAC name of 2-(2-aminoethyl)diazetidine-3-carbaldehyde (CID 129289752) is 2-(2-aminoethyl)diazetidine-3-carbaldehyde.
What is the SMILES notation for 2-(2-aminoethyl)diazetidine-3-carbaldehyde?
The canonical SMILES for 2-(2-aminoethyl)diazetidine-3-carbaldehyde is NCCN1NCC1C=O.
What is the InChIKey of 2-(2-aminoethyl)diazetidine-3-carbaldehyde?
The InChIKey is MJSOUNNKHUHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O/c6-1-2-8-5(4-9)3-7-8/h4-5,7H,1-3,6H2.
What are the key properties of 2-(2-aminoethyl)diazetidine-3-carbaldehyde?
2-(2-aminoethyl)diazetidine-3-carbaldehyde has a molecular weight of 129.16 g/mol, XLogP of -1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)diazetidine-3-carbaldehyde is sourced from PubChem (CID 129289752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).