(3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one

C13H15NO2 — CID 2815995

IUPAC(3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one
SMILESC/C(Nc1ccccc1C)=C1/CCOC1=O
InChIInChI=1S/C13H15NO2/c1-9-5-3-4-6-12(9)14-10(2)11-7-8-16-13(11)15/h3-6,14H,7-8H2,1-2H3/b11-10+
InChIKeyUURZHQCMQSIGTL-ZHACJKMWSA-N
MW217.27 g/mol
LogP2.63
Rot. Bonds2

About (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one

(3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one (PubChem CID 2815995) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one
PubChem CID2815995
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one
SMILESC/C(Nc1ccccc1C)=C1/CCOC1=O
InChIInChI=1S/C13H15NO2/c1-9-5-3-4-6-12(9)14-10(2)11-7-8-16-13(11)15/h3-6,14H,7-8H2,1-2H3/b11-10+
InChIKeyUURZHQCMQSIGTL-ZHACJKMWSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.63
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 (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one (CID 2815995) is (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one is C/C(Nc1ccccc1C)=C1/CCOC1=O.
What is the InChIKey of (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one?
The InChIKey is UURZHQCMQSIGTL-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-5-3-4-6-12(9)14-10(2)11-7-8-16-13(11)15/h3-6,14H,7-8H2,1-2H3/b11-10+.
What are the key properties of (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one?
(3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(2-methylanilino)ethylidene]oxolan-2-one is sourced from PubChem (CID 2815995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).