aziridin-1-yl buta-2,3-dienoate

C6H7NO2 — CID 22966692

IUPACaziridin-1-yl buta-2,3-dienoate
SMILESC=C=CC(=O)ON1CC1
InChIInChI=1S/C6H7NO2/c1-2-3-6(8)9-7-4-5-7/h3H,1,4-5H2
InChIKeyNDLUHZFNWPKKDW-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.10
Rot. Bonds2

About aziridin-1-yl buta-2,3-dienoate

aziridin-1-yl buta-2,3-dienoate (PubChem CID 22966692) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is aziridin-1-yl buta-2,3-dienoate.

Molecular Properties

Compound Nameaziridin-1-yl buta-2,3-dienoate
PubChem CID22966692
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Nameaziridin-1-yl buta-2,3-dienoate
SMILESC=C=CC(=O)ON1CC1
InChIInChI=1S/C6H7NO2/c1-2-3-6(8)9-7-4-5-7/h3H,1,4-5H2
InChIKeyNDLUHZFNWPKKDW-UHFFFAOYSA-N
XLogP0.10
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.10
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 aziridin-1-yl buta-2,3-dienoate?
The IUPAC name of aziridin-1-yl buta-2,3-dienoate (CID 22966692) is aziridin-1-yl buta-2,3-dienoate.
What is the SMILES notation for aziridin-1-yl buta-2,3-dienoate?
The canonical SMILES for aziridin-1-yl buta-2,3-dienoate is C=C=CC(=O)ON1CC1.
What is the InChIKey of aziridin-1-yl buta-2,3-dienoate?
The InChIKey is NDLUHZFNWPKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-3-6(8)9-7-4-5-7/h3H,1,4-5H2.
What are the key properties of aziridin-1-yl buta-2,3-dienoate?
aziridin-1-yl buta-2,3-dienoate has a molecular weight of 125.13 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl buta-2,3-dienoate is sourced from PubChem (CID 22966692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).