(5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C11H13N3O2 — CID 875903

IUPAC(5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C
InChIInChI=1S/C11H13N3O2/c1-6-4-8(7(2)14(6)3)5-9-10(15)13-11(16)12-9/h4-5H,1-3H3,(H2,12,13,15,16)/b9-5+
InChIKeyDYOXCSCRKLLVMT-WEVVVXLNSA-N
MW219.24 g/mol
LogP0.82
Rot. Bonds1

About (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 875903) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID875903
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C
InChIInChI=1S/C11H13N3O2/c1-6-4-8(7(2)14(6)3)5-9-10(15)13-11(16)12-9/h4-5H,1-3H3,(H2,12,13,15,16)/b9-5+
InChIKeyDYOXCSCRKLLVMT-WEVVVXLNSA-N
XLogP0.82
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 875903) is (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C.
What is the InChIKey of (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is DYOXCSCRKLLVMT-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-6-4-8(7(2)14(6)3)5-9-10(15)13-11(16)12-9/h4-5H,1-3H3,(H2,12,13,15,16)/b9-5+.
What are the key properties of (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
(5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 875903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).