5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione

C14H11N3O2 — CID 156538083

IUPAC5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)NC(=Cc2cncc3ccccc23)C1=O
InChIInChI=1S/C14H11N3O2/c1-17-13(18)12(16-14(17)19)6-10-8-15-7-9-4-2-3-5-11(9)10/h2-8H,1H3,(H,16,19)
InChIKeyWXRNNPXPZSWGLG-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.76
Rot. Bonds1

About 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione

5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione (PubChem CID 156538083) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione
PubChem CID156538083
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)NC(=Cc2cncc3ccccc23)C1=O
InChIInChI=1S/C14H11N3O2/c1-17-13(18)12(16-14(17)19)6-10-8-15-7-9-4-2-3-5-11(9)10/h2-8H,1H3,(H,16,19)
InChIKeyWXRNNPXPZSWGLG-UHFFFAOYSA-N
XLogP1.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione (CID 156538083) is 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione is CN1C(=O)NC(=Cc2cncc3ccccc23)C1=O.
What is the InChIKey of 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione?
The InChIKey is WXRNNPXPZSWGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-17-13(18)12(16-14(17)19)6-10-8-15-7-9-4-2-3-5-11(9)10/h2-8H,1H3,(H,16,19).
What are the key properties of 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione?
5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione has a molecular weight of 253.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 156538083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).