3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one

C14H13NO3 — CID 58196036

IUPAC3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(N2CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H13NO3/c16-11-3-2-10(6-11)15-7-12(15)9-1-4-13-14(5-9)18-8-17-13/h1,4-6,12H,2-3,7-8H2
InChIKeyQAICIDOREYVUJG-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.02
Rot. Bonds2

About 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one

3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one (PubChem CID 58196036) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one
PubChem CID58196036
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(N2CC2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H13NO3/c16-11-3-2-10(6-11)15-7-12(15)9-1-4-13-14(5-9)18-8-17-13/h1,4-6,12H,2-3,7-8H2
InChIKeyQAICIDOREYVUJG-UHFFFAOYSA-N
XLogP2.02
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one (CID 58196036) is 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one is O=C1C=C(N2CC2c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one?
The InChIKey is QAICIDOREYVUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-11-3-2-10(6-11)15-7-12(15)9-1-4-13-14(5-9)18-8-17-13/h1,4-6,12H,2-3,7-8H2.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one?
3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one has a molecular weight of 243.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)aziridin-1-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 58196036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).