3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one

C14H13NO2 — CID 59827291

IUPAC3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one
SMILESC=C[C@@H]([C@@H]1CO1)N1C(=C)c2ccccc2C1=O
InChIInChI=1S/C14H13NO2/c1-3-12(13-8-17-13)15-9(2)10-6-4-5-7-11(10)14(15)16/h3-7,12-13H,1-2,8H2/t12-,13-/m0/s1
InChIKeyPFQTYQRMCKEGHC-STQMWFEESA-N
MW227.26 g/mol
LogP2.07
Rot. Bonds3

About 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one

3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one (PubChem CID 59827291) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one.

Molecular Properties

Compound Name3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one
PubChem CID59827291
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one
SMILESC=C[C@@H]([C@@H]1CO1)N1C(=C)c2ccccc2C1=O
InChIInChI=1S/C14H13NO2/c1-3-12(13-8-17-13)15-9(2)10-6-4-5-7-11(10)14(15)16/h3-7,12-13H,1-2,8H2/t12-,13-/m0/s1
InChIKeyPFQTYQRMCKEGHC-STQMWFEESA-N
XLogP2.07
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one?
The IUPAC name of 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one (CID 59827291) is 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one.
What is the SMILES notation for 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one?
The canonical SMILES for 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one is C=C[C@@H]([C@@H]1CO1)N1C(=C)c2ccccc2C1=O.
What is the InChIKey of 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one?
The InChIKey is PFQTYQRMCKEGHC-STQMWFEESA-N. The full InChI is InChI=1S/C14H13NO2/c1-3-12(13-8-17-13)15-9(2)10-6-4-5-7-11(10)14(15)16/h3-7,12-13H,1-2,8H2/t12-,13-/m0/s1.
What are the key properties of 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one?
3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one has a molecular weight of 227.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]isoindol-1-one is sourced from PubChem (CID 59827291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).