(3E)-3-(anilinomethylidene)oxolan-2-one

C11H11NO2 — CID 44585557

IUPAC(3E)-3-(anilinomethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\Nc1ccccc1
InChIInChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
InChIKeyBKXNPYSVWOVZGX-CMDGGOBGSA-N
MW189.21 g/mol
LogP1.93
Rot. Bonds2

About (3E)-3-(anilinomethylidene)oxolan-2-one

(3E)-3-(anilinomethylidene)oxolan-2-one (PubChem CID 44585557) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3E)-3-(anilinomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(anilinomethylidene)oxolan-2-one
PubChem CID44585557
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(3E)-3-(anilinomethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\Nc1ccccc1
InChIInChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
InChIKeyBKXNPYSVWOVZGX-CMDGGOBGSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.93
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

2-Phenylaminomethylene-malonic acid diethyl ester
CID 264327
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
(3Z)-3-(1-anilinoethylidene)oxolan-2-one
CID 6249416
1,3-Diethyl 2-[[(2,3,4-trifluorophenyl)amino]methylene]propanedioate
CID 2298790
(3E)-3-[(phenylamino)methylidene]oxan-2-one
CID 131955128
Diethyl 2-[(4-fluoroanilino)methylene]malonate
CID 595792
2-Propenoic acid, 2-methyl-, 2-(phenylamino)ethyl ester
CID 29530
ethyl (2E)-2-cyano-3-[(4-fluorophenyl)amino]prop-2-enoate
CID 718541
3-Ethyl-4-(phenylamino)furan-2(5H)-one
CID 307962
Diethyl 2-[(3-fluoroanilino)methylene]malonate
CID 624584
(Z)-3-Phenylamino-acrylic acid ethyl ester
CID 57754617
Ethyl 2-cyano-3-[(4-iodophenyl)amino]prop-2-enoate
CID 6013301

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(anilinomethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(anilinomethylidene)oxolan-2-one (CID 44585557) is (3E)-3-(anilinomethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(anilinomethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(anilinomethylidene)oxolan-2-one is O=C1OCC/C1=C\Nc1ccccc1.
What is the InChIKey of (3E)-3-(anilinomethylidene)oxolan-2-one?
The InChIKey is BKXNPYSVWOVZGX-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+.
What are the key properties of (3E)-3-(anilinomethylidene)oxolan-2-one?
(3E)-3-(anilinomethylidene)oxolan-2-one has a molecular weight of 189.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(anilinomethylidene)oxolan-2-one is sourced from PubChem (CID 44585557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).