methyl 1-prop-2-enoylaziridine-2-carboxylate

C7H9NO3 — CID 13486897

IUPACmethyl 1-prop-2-enoylaziridine-2-carboxylate
SMILESC=CC(=O)N1CC1C(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-6(9)8-4-5(8)7(10)11-2/h3,5H,1,4H2,2H3
InChIKeyYRELBEMLZZAWGS-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.44
Rot. Bonds2

About methyl 1-prop-2-enoylaziridine-2-carboxylate

methyl 1-prop-2-enoylaziridine-2-carboxylate (PubChem CID 13486897) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is methyl 1-prop-2-enoylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-prop-2-enoylaziridine-2-carboxylate
PubChem CID13486897
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Namemethyl 1-prop-2-enoylaziridine-2-carboxylate
SMILESC=CC(=O)N1CC1C(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-6(9)8-4-5(8)7(10)11-2/h3,5H,1,4H2,2H3
InChIKeyYRELBEMLZZAWGS-UHFFFAOYSA-N
XLogP-0.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-prop-2-enoylaziridine-2-carboxylate?
The IUPAC name of methyl 1-prop-2-enoylaziridine-2-carboxylate (CID 13486897) is methyl 1-prop-2-enoylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-prop-2-enoylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-prop-2-enoylaziridine-2-carboxylate is C=CC(=O)N1CC1C(=O)OC.
What is the InChIKey of methyl 1-prop-2-enoylaziridine-2-carboxylate?
The InChIKey is YRELBEMLZZAWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-6(9)8-4-5(8)7(10)11-2/h3,5H,1,4H2,2H3.
What are the key properties of methyl 1-prop-2-enoylaziridine-2-carboxylate?
methyl 1-prop-2-enoylaziridine-2-carboxylate has a molecular weight of 155.15 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-prop-2-enoylaziridine-2-carboxylate is sourced from PubChem (CID 13486897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).