(3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one

C12H13NO2 — CID 6375812

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one
SMILESCOc1ccc(/C=C2\CCNC2=O)cc1
InChIInChI=1S/C12H13NO2/c1-15-11-4-2-9(3-5-11)8-10-6-7-13-12(10)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b10-8+
InChIKeyPBERPURCNYNNSA-CSKARUKUSA-N
MW203.24 g/mol
LogP1.60
Rot. Bonds2

About (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one

(3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one (PubChem CID 6375812) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one
PubChem CID6375812
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one
SMILESCOc1ccc(/C=C2\CCNC2=O)cc1
InChIInChI=1S/C12H13NO2/c1-15-11-4-2-9(3-5-11)8-10-6-7-13-12(10)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b10-8+
InChIKeyPBERPURCNYNNSA-CSKARUKUSA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 2392392
CID 2392392
CID 889955
CID 889955
CID 1769471
CID 1769471
CID 5373710
CID 5373710
CID 101683175
CID 101683175
CID 10104923
CID 10104923
CID 37050
CID 37050
CID 11107609
CID 11107609
CID 703658
CID 703658
CID 797113
CID 797113
CID 882141
CID 882141
CID 346045
CID 346045

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one (CID 6375812) is (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one is COc1ccc(/C=C2\CCNC2=O)cc1.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one?
The InChIKey is PBERPURCNYNNSA-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-11-4-2-9(3-5-11)8-10-6-7-13-12(10)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b10-8+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one?
(3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one has a molecular weight of 203.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]pyrrolidin-2-one is sourced from PubChem (CID 6375812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).