1-propylaziridine-2-carboxylic acid

C6H11NO2 — CID 59817296

IUPAC1-propylaziridine-2-carboxylic acid
SMILESCCCN1CC1C(=O)O
InChIInChI=1S/C6H11NO2/c1-2-3-7-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyIVMPUQBUDGOMEY-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.17
Rot. Bonds3

About 1-propylaziridine-2-carboxylic acid

1-propylaziridine-2-carboxylic acid (PubChem CID 59817296) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-propylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-propylaziridine-2-carboxylic acid
PubChem CID59817296
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-propylaziridine-2-carboxylic acid
SMILESCCCN1CC1C(=O)O
InChIInChI=1S/C6H11NO2/c1-2-3-7-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyIVMPUQBUDGOMEY-UHFFFAOYSA-N
XLogP0.17
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.17
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-propylaziridine-2-carboxylic acid?
The IUPAC name of 1-propylaziridine-2-carboxylic acid (CID 59817296) is 1-propylaziridine-2-carboxylic acid.
What is the SMILES notation for 1-propylaziridine-2-carboxylic acid?
The canonical SMILES for 1-propylaziridine-2-carboxylic acid is CCCN1CC1C(=O)O.
What is the InChIKey of 1-propylaziridine-2-carboxylic acid?
The InChIKey is IVMPUQBUDGOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-3-7-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 1-propylaziridine-2-carboxylic acid?
1-propylaziridine-2-carboxylic acid has a molecular weight of 129.16 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylaziridine-2-carboxylic acid is sourced from PubChem (CID 59817296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).