3,3-dimethylaziridine-2-carbaldehyde

C5H9NO — CID 143355419

IUPAC3,3-dimethylaziridine-2-carbaldehyde
SMILESCC1(C)NC1C=O
InChIInChI=1S/C5H9NO/c1-5(2)4(3-7)6-5/h3-4,6H,1-2H3
InChIKeyCMSOQAUFVVFROH-UHFFFAOYSA-N
MW99.13 g/mol
LogP-0.06
Rot. Bonds1

About 3,3-dimethylaziridine-2-carbaldehyde

3,3-dimethylaziridine-2-carbaldehyde (PubChem CID 143355419) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 3,3-dimethylaziridine-2-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethylaziridine-2-carbaldehyde
PubChem CID143355419
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name3,3-dimethylaziridine-2-carbaldehyde
SMILESCC1(C)NC1C=O
InChIInChI=1S/C5H9NO/c1-5(2)4(3-7)6-5/h3-4,6H,1-2H3
InChIKeyCMSOQAUFVVFROH-UHFFFAOYSA-N
XLogP-0.06
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethylaziridine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylaziridine-2-carbaldehyde?
The IUPAC name of 3,3-dimethylaziridine-2-carbaldehyde (CID 143355419) is 3,3-dimethylaziridine-2-carbaldehyde.
What is the SMILES notation for 3,3-dimethylaziridine-2-carbaldehyde?
The canonical SMILES for 3,3-dimethylaziridine-2-carbaldehyde is CC1(C)NC1C=O.
What is the InChIKey of 3,3-dimethylaziridine-2-carbaldehyde?
The InChIKey is CMSOQAUFVVFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(2)4(3-7)6-5/h3-4,6H,1-2H3.
What are the key properties of 3,3-dimethylaziridine-2-carbaldehyde?
3,3-dimethylaziridine-2-carbaldehyde has a molecular weight of 99.13 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylaziridine-2-carbaldehyde is sourced from PubChem (CID 143355419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).