(3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one

C13H15NO2 — CID 6382324

IUPAC(3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one
SMILESCN(C)c1ccc(/C=C2\CCOC2=O)cc1
InChIInChI=1S/C13H15NO2/c1-14(2)12-5-3-10(4-6-12)9-11-7-8-16-13(11)15/h3-6,9H,7-8H2,1-2H3/b11-9+
InChIKeyGQHNDMLBKQUGIZ-PKNBQFBNSA-N
MW217.27 g/mol
LogP2.08
Rot. Bonds2

About (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one

(3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one (PubChem CID 6382324) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one
PubChem CID6382324
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one
SMILESCN(C)c1ccc(/C=C2\CCOC2=O)cc1
InChIInChI=1S/C13H15NO2/c1-14(2)12-5-3-10(4-6-12)9-11-7-8-16-13(11)15/h3-6,9H,7-8H2,1-2H3/b11-9+
InChIKeyGQHNDMLBKQUGIZ-PKNBQFBNSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one (CID 6382324) is (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one is CN(C)c1ccc(/C=C2\CCOC2=O)cc1.
What is the InChIKey of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one?
The InChIKey is GQHNDMLBKQUGIZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H15NO2/c1-14(2)12-5-3-10(4-6-12)9-11-7-8-16-13(11)15/h3-6,9H,7-8H2,1-2H3/b11-9+.
What are the key properties of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one?
(3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(dimethylamino)phenyl]methylidene]oxolan-2-one is sourced from PubChem (CID 6382324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).