1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione

C8H12N2O2 — CID 86227949

IUPAC1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
SMILESO=C1CNC(=O)C2CCCC2N1
InChIInChI=1S/C8H12N2O2/c11-7-4-9-8(12)5-2-1-3-6(5)10-7/h5-6H,1-4H2,(H,9,12)(H,10,11)
InChIKeyGYNNEZKZXMMKCO-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.60
Rot. Bonds

About 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione

1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione (PubChem CID 86227949) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
PubChem CID86227949
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
SMILESO=C1CNC(=O)C2CCCC2N1
InChIInChI=1S/C8H12N2O2/c11-7-4-9-8(12)5-2-1-3-6(5)10-7/h5-6H,1-4H2,(H,9,12)(H,10,11)
InChIKeyGYNNEZKZXMMKCO-UHFFFAOYSA-N
XLogP-0.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
The IUPAC name of 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione (CID 86227949) is 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione.
What is the SMILES notation for 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
The canonical SMILES for 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione is O=C1CNC(=O)C2CCCC2N1.
What is the InChIKey of 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
The InChIKey is GYNNEZKZXMMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-7-4-9-8(12)5-2-1-3-6(5)10-7/h5-6H,1-4H2,(H,9,12)(H,10,11).
What are the key properties of 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione has a molecular weight of 168.20 g/mol, XLogP of -0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 86227949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).