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

C12H13NO2 — CID 131955128

IUPAC(3E)-3-(anilinomethylidene)oxan-2-one
SMILESO=C1OCCC/C1=C\Nc1ccccc1
InChIInChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+
InChIKeyOFOTXGOGHOCRQE-MDZDMXLPSA-N
MW203.24 g/mol
LogP2.32
Rot. Bonds2

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

(3E)-3-(anilinomethylidene)oxan-2-one (PubChem CID 131955128) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3E)-3-(anilinomethylidene)oxan-2-one.

Molecular Properties

Compound Name(3E)-3-(anilinomethylidene)oxan-2-one
PubChem CID131955128
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3E)-3-(anilinomethylidene)oxan-2-one
SMILESO=C1OCCC/C1=C\Nc1ccccc1
InChIInChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+
InChIKeyOFOTXGOGHOCRQE-MDZDMXLPSA-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

5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 576126
2-Phenylaminomethylene-malonic acid diethyl ester
CID 264327
(3E)-3-((phenylamino)methylidene)dihydrofuran-2(3H)-one
CID 44585557
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
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
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
ethyl (E)-3-anilino-2-cyanoprop-2-enoate
CID 2728524
(E)-methyl 3-(phenylamino)acrylate
CID 5705363

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(anilinomethylidene)oxan-2-one?
The IUPAC name of (3E)-3-(anilinomethylidene)oxan-2-one (CID 131955128) is (3E)-3-(anilinomethylidene)oxan-2-one.
What is the SMILES notation for (3E)-3-(anilinomethylidene)oxan-2-one?
The canonical SMILES for (3E)-3-(anilinomethylidene)oxan-2-one is O=C1OCCC/C1=C\Nc1ccccc1.
What is the InChIKey of (3E)-3-(anilinomethylidene)oxan-2-one?
The InChIKey is OFOTXGOGHOCRQE-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+.
What are the key properties of (3E)-3-(anilinomethylidene)oxan-2-one?
(3E)-3-(anilinomethylidene)oxan-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 (3E)-3-(anilinomethylidene)oxan-2-one is sourced from PubChem (CID 131955128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).