6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C16H12N4O4 — CID 70889889

IUPAC6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@H](C#Cc2ccc3c(c2)CCC32NC(=O)NC2=O)N1
InChIInChI=1S/C16H12N4O4/c21-12-11(17-14(23)18-12)4-2-8-1-3-10-9(7-8)5-6-16(10)13(22)19-15(24)20-16/h1,3,7,11H,5-6H2,(H2,17,18,21,23)(H2,19,20,22,24)/t11-,16?/m0/s1
InChIKeyOOOVHCZKPHGTQB-CHPOKUKFSA-N
MW324.30 g/mol
LogP-0.77
Rot. Bonds

About 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 70889889) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
PubChem CID70889889
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@H](C#Cc2ccc3c(c2)CCC32NC(=O)NC2=O)N1
InChIInChI=1S/C16H12N4O4/c21-12-11(17-14(23)18-12)4-2-8-1-3-10-9(7-8)5-6-16(10)13(22)19-15(24)20-16/h1,3,7,11H,5-6H2,(H2,17,18,21,23)(H2,19,20,22,24)/t11-,16?/m0/s1
InChIKeyOOOVHCZKPHGTQB-CHPOKUKFSA-N
XLogP-0.77
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 70889889) is 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is O=C1NC(=O)[C@H](C#Cc2ccc3c(c2)CCC32NC(=O)NC2=O)N1.
What is the InChIKey of 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is OOOVHCZKPHGTQB-CHPOKUKFSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-12-11(17-14(23)18-12)4-2-8-1-3-10-9(7-8)5-6-16(10)13(22)19-15(24)20-16/h1,3,7,11H,5-6H2,(H2,17,18,21,23)(H2,19,20,22,24)/t11-,16?/m0/s1.
What are the key properties of 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 324.30 g/mol, XLogP of -0.77, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 70889889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).