1H-1,4-diazepine-2,5-dione

C5H4N2O2 — CID 23149435

IUPAC1H-1,4-diazepine-2,5-dione
SMILESO=c1cc[nH]c(=O)cn1
InChIInChI=1S/C5H4N2O2/c8-4-1-2-6-5(9)3-7-4/h1-3H,(H,6,9)
InChIKeyOHUOSTWHICFKIF-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.87
Rot. Bonds

About 1H-1,4-diazepine-2,5-dione

1H-1,4-diazepine-2,5-dione (PubChem CID 23149435) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 1H-1,4-diazepine-2,5-dione.

Molecular Properties

Compound Name1H-1,4-diazepine-2,5-dione
PubChem CID23149435
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name1H-1,4-diazepine-2,5-dione
SMILESO=c1cc[nH]c(=O)cn1
InChIInChI=1S/C5H4N2O2/c8-4-1-2-6-5(9)3-7-4/h1-3H,(H,6,9)
InChIKeyOHUOSTWHICFKIF-UHFFFAOYSA-N
XLogP-0.87
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-1,4-diazepine-2,5-dione?
The IUPAC name of 1H-1,4-diazepine-2,5-dione (CID 23149435) is 1H-1,4-diazepine-2,5-dione.
What is the SMILES notation for 1H-1,4-diazepine-2,5-dione?
The canonical SMILES for 1H-1,4-diazepine-2,5-dione is O=c1cc[nH]c(=O)cn1.
What is the InChIKey of 1H-1,4-diazepine-2,5-dione?
The InChIKey is OHUOSTWHICFKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c8-4-1-2-6-5(9)3-7-4/h1-3H,(H,6,9).
What are the key properties of 1H-1,4-diazepine-2,5-dione?
1H-1,4-diazepine-2,5-dione has a molecular weight of 124.10 g/mol, XLogP of -0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-diazepine-2,5-dione is sourced from PubChem (CID 23149435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).