1,2-dimethylaziridine-2-carboxylic acid

C5H9NO2 — CID 20736574

IUPAC1,2-dimethylaziridine-2-carboxylic acid
SMILESCN1CC1(C)C(=O)O
InChIInChI=1S/C5H9NO2/c1-5(4(7)8)3-6(5)2/h3H2,1-2H3,(H,7,8)
InChIKeyQQUYUIPQHPSWKJ-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.22
Rot. Bonds1

About 1,2-dimethylaziridine-2-carboxylic acid

1,2-dimethylaziridine-2-carboxylic acid (PubChem CID 20736574) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 1,2-dimethylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethylaziridine-2-carboxylic acid
PubChem CID20736574
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name1,2-dimethylaziridine-2-carboxylic acid
SMILESCN1CC1(C)C(=O)O
InChIInChI=1S/C5H9NO2/c1-5(4(7)8)3-6(5)2/h3H2,1-2H3,(H,7,8)
InChIKeyQQUYUIPQHPSWKJ-UHFFFAOYSA-N
XLogP-0.22
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylaziridine-2-carboxylic acid?
The IUPAC name of 1,2-dimethylaziridine-2-carboxylic acid (CID 20736574) is 1,2-dimethylaziridine-2-carboxylic acid.
What is the SMILES notation for 1,2-dimethylaziridine-2-carboxylic acid?
The canonical SMILES for 1,2-dimethylaziridine-2-carboxylic acid is CN1CC1(C)C(=O)O.
What is the InChIKey of 1,2-dimethylaziridine-2-carboxylic acid?
The InChIKey is QQUYUIPQHPSWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-5(4(7)8)3-6(5)2/h3H2,1-2H3,(H,7,8).
What are the key properties of 1,2-dimethylaziridine-2-carboxylic acid?
1,2-dimethylaziridine-2-carboxylic acid has a molecular weight of 115.13 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylaziridine-2-carboxylic acid is sourced from PubChem (CID 20736574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).