(3Z)-3-(1-anilinoethylidene)oxolan-2-one

C12H13NO2 — CID 6249416

IUPAC(3Z)-3-(1-anilinoethylidene)oxolan-2-one
SMILESC/C(Nc1ccccc1)=C1\CCOC1=O
InChIInChI=1S/C12H13NO2/c1-9(11-7-8-15-12(11)14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3/b11-9-
InChIKeyRWAIILIXTWTSAD-LUAWRHEFSA-N
MW203.24 g/mol
LogP2.32
Rot. Bonds2

About (3Z)-3-(1-anilinoethylidene)oxolan-2-one

(3Z)-3-(1-anilinoethylidene)oxolan-2-one (PubChem CID 6249416) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3Z)-3-(1-anilinoethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-anilinoethylidene)oxolan-2-one
PubChem CID6249416
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3Z)-3-(1-anilinoethylidene)oxolan-2-one
SMILESC/C(Nc1ccccc1)=C1\CCOC1=O
InChIInChI=1S/C12H13NO2/c1-9(11-7-8-15-12(11)14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3/b11-9-
InChIKeyRWAIILIXTWTSAD-LUAWRHEFSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.32
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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Related Compounds

(3E)-3-((phenylamino)methylidene)dihydrofuran-2(3H)-one
CID 44585557
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
2-Butenoic acid, 4-oxo-4-(phenylamino)-, methyl ester
CID 5368832
Ethyl 3-(4-fluoroanilino)crotonate
CID 5708448
6-methyl-4-(3-toluidino)-5,6-dihydro-2H-pyran-2-one
CID 5068075
ethyl 2-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 699750
2H-Pyran-2-one, 5,6-dihydro-6-methyl-4-(phenylamino)-
CID 6914717
4-Anilinofuran-2(5H)-one
CID 89645
Ethyl 3-anilinocrotonate
CID 735753
ethyl (Z)-3-anilinobut-2-enoate
CID 5399016
3-Ethyl-4-(phenylamino)furan-2(5H)-one
CID 307962
Ethyl 4-anilino-2,5-dihydrothiophene-3-carboxylate
CID 310630

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-anilinoethylidene)oxolan-2-one?
The IUPAC name of (3Z)-3-(1-anilinoethylidene)oxolan-2-one (CID 6249416) is (3Z)-3-(1-anilinoethylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-anilinoethylidene)oxolan-2-one?
The canonical SMILES for (3Z)-3-(1-anilinoethylidene)oxolan-2-one is C/C(Nc1ccccc1)=C1\CCOC1=O.
What is the InChIKey of (3Z)-3-(1-anilinoethylidene)oxolan-2-one?
The InChIKey is RWAIILIXTWTSAD-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(11-7-8-15-12(11)14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3/b11-9-.
What are the key properties of (3Z)-3-(1-anilinoethylidene)oxolan-2-one?
(3Z)-3-(1-anilinoethylidene)oxolan-2-one has a molecular weight of 203.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-anilinoethylidene)oxolan-2-one is sourced from PubChem (CID 6249416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).