(E)-1-(aziridin-1-yl)pent-2-en-1-one

C7H11NO — CID 131245090

IUPAC(E)-1-(aziridin-1-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CC1
InChIInChI=1S/C7H11NO/c1-2-3-4-7(9)8-5-6-8/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyQAISFFZVTAYJMZ-ONEGZZNKSA-N
MW125.17 g/mol
LogP0.79
Rot. Bonds2

About (E)-1-(aziridin-1-yl)pent-2-en-1-one

(E)-1-(aziridin-1-yl)pent-2-en-1-one (PubChem CID 131245090) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-1-(aziridin-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(aziridin-1-yl)pent-2-en-1-one
PubChem CID131245090
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-1-(aziridin-1-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CC1
InChIInChI=1S/C7H11NO/c1-2-3-4-7(9)8-5-6-8/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyQAISFFZVTAYJMZ-ONEGZZNKSA-N
XLogP0.79
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-(aziridin-1-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(aziridin-1-yl)pent-2-en-1-one (CID 131245090) is (E)-1-(aziridin-1-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(aziridin-1-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(aziridin-1-yl)pent-2-en-1-one is CC/C=C/C(=O)N1CC1.
What is the InChIKey of (E)-1-(aziridin-1-yl)pent-2-en-1-one?
The InChIKey is QAISFFZVTAYJMZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-7(9)8-5-6-8/h3-4H,2,5-6H2,1H3/b4-3+.
What are the key properties of (E)-1-(aziridin-1-yl)pent-2-en-1-one?
(E)-1-(aziridin-1-yl)pent-2-en-1-one has a molecular weight of 125.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(aziridin-1-yl)pent-2-en-1-one is sourced from PubChem (CID 131245090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).