1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione

C13H12N4O4 — CID 18386981

IUPAC1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione
SMILESO=C1NCCNC1=O.O=c1cnc(=O)c2ccccc2[nH]1
InChIInChI=1S/C9H6N2O2.C4H6N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8;7-3-4(8)6-2-1-5-3/h1-5H,(H,11,12);1-2H2,(H,5,7)(H,6,8)
InChIKeySPOMPLYRJLIKTB-UHFFFAOYSA-N
MW288.26 g/mol
LogP-1.48
Rot. Bonds

About 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione

1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione (PubChem CID 18386981) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione.

Molecular Properties

Compound Name1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione
PubChem CID18386981
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione
SMILESO=C1NCCNC1=O.O=c1cnc(=O)c2ccccc2[nH]1
InChIInChI=1S/C9H6N2O2.C4H6N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8;7-3-4(8)6-2-1-5-3/h1-5H,(H,11,12);1-2H2,(H,5,7)(H,6,8)
InChIKeySPOMPLYRJLIKTB-UHFFFAOYSA-N
XLogP-1.48
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione?
The IUPAC name of 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione (CID 18386981) is 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione.
What is the SMILES notation for 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione?
The canonical SMILES for 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione is O=C1NCCNC1=O.O=c1cnc(=O)c2ccccc2[nH]1.
What is the InChIKey of 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione?
The InChIKey is SPOMPLYRJLIKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C4H6N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8;7-3-4(8)6-2-1-5-3/h1-5H,(H,11,12);1-2H2,(H,5,7)(H,6,8).
What are the key properties of 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione?
1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione has a molecular weight of 288.26 g/mol, XLogP of -1.48, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine-2,5-dione;piperazine-2,3-dione is sourced from PubChem (CID 18386981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).