3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

C12H11NO3 — CID 77039873

IUPAC3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(C=C2CC(=O)NC2=O)c1
InChIInChI=1S/C12H11NO3/c1-16-10-4-2-3-8(6-10)5-9-7-11(14)13-12(9)15/h2-6H,7H2,1H3,(H,13,14,15)
InChIKeyHQACDJGHLFWWMQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.13
Rot. Bonds2

About 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 77039873) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID77039873
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(C=C2CC(=O)NC2=O)c1
InChIInChI=1S/C12H11NO3/c1-16-10-4-2-3-8(6-10)5-9-7-11(14)13-12(9)15/h2-6H,7H2,1H3,(H,13,14,15)
InChIKeyHQACDJGHLFWWMQ-UHFFFAOYSA-N
XLogP1.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 1243769
CID 1243769
CID 89928116
CID 89928116
CID 5373710
CID 5373710
CID 15165557
CID 15165557
CID 46233608
CID 46233608
CID 39737066
CID 39737066
CID 137637658
CID 137637658
CID 145983472
CID 145983472
CID 44627215
CID 44627215
CID 44627217
CID 44627217
CID 169092081
CID 169092081
CID 139699815
CID 139699815

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 77039873) is 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cccc(C=C2CC(=O)NC2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is HQACDJGHLFWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-10-4-2-3-8(6-10)5-9-7-11(14)13-12(9)15/h2-6H,7H2,1H3,(H,13,14,15).
What are the key properties of 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 217.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).