1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one

C7H11NO — CID 141373460

IUPAC1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CN1C
InChIInChI=1S/C7H11NO/c1-4-6(9)7(2)5-8(7)3/h4H,1,5H2,2-3H3
InChIKeyITWVXDZMKRDVMH-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.45
Rot. Bonds2

About 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one

1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one (PubChem CID 141373460) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one
PubChem CID141373460
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)CN1C
InChIInChI=1S/C7H11NO/c1-4-6(9)7(2)5-8(7)3/h4H,1,5H2,2-3H3
InChIKeyITWVXDZMKRDVMH-UHFFFAOYSA-N
XLogP0.45
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one (CID 141373460) is 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one is C=CC(=O)C1(C)CN1C.
What is the InChIKey of 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one?
The InChIKey is ITWVXDZMKRDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-6(9)7(2)5-8(7)3/h4H,1,5H2,2-3H3.
What are the key properties of 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one?
1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one has a molecular weight of 125.17 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 141373460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).