(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one

C13H15NO2 — CID 11469996

IUPAC(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
SMILESC/C(NCc1ccccc1)=C1\CCOC1=O
InChIInChI=1S/C13H15NO2/c1-10(12-7-8-16-13(12)15)14-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3/b12-10-
InChIKeyQVWKPQCFVGLHLG-BENRWUELSA-N
MW217.27 g/mol
LogP2.00
Rot. Bonds3

About (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one

(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one (PubChem CID 11469996) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
PubChem CID11469996
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
SMILESC/C(NCc1ccccc1)=C1\CCOC1=O
InChIInChI=1S/C13H15NO2/c1-10(12-7-8-16-13(12)15)14-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3/b12-10-
InChIKeyQVWKPQCFVGLHLG-BENRWUELSA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one (CID 11469996) is (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one is C/C(NCc1ccccc1)=C1\CCOC1=O.
What is the InChIKey of (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one?
The InChIKey is QVWKPQCFVGLHLG-BENRWUELSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(12-7-8-16-13(12)15)14-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3/b12-10-.
What are the key properties of (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one?
(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one is sourced from PubChem (CID 11469996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).