7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione

C6H6N4O2 — CID 70342938

IUPAC7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione
SMILESO=C1NCc2[nH]cnc2C(=O)N1
InChIInChI=1S/C6H6N4O2/c11-5-4-3(8-2-9-4)1-7-6(12)10-5/h2H,1H2,(H,8,9)(H2,7,10,11,12)
InChIKeyWRUPDJSTXAIVHY-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.64
Rot. Bonds

About 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione

7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione (PubChem CID 70342938) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione.

Molecular Properties

Compound Name7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione
PubChem CID70342938
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione
SMILESO=C1NCc2[nH]cnc2C(=O)N1
InChIInChI=1S/C6H6N4O2/c11-5-4-3(8-2-9-4)1-7-6(12)10-5/h2H,1H2,(H,8,9)(H2,7,10,11,12)
InChIKeyWRUPDJSTXAIVHY-UHFFFAOYSA-N
XLogP-0.64
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione?
The IUPAC name of 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione (CID 70342938) is 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione.
What is the SMILES notation for 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione?
The canonical SMILES for 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione is O=C1NCc2[nH]cnc2C(=O)N1.
What is the InChIKey of 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione?
The InChIKey is WRUPDJSTXAIVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c11-5-4-3(8-2-9-4)1-7-6(12)10-5/h2H,1H2,(H,8,9)(H2,7,10,11,12).
What are the key properties of 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione?
7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione has a molecular weight of 166.14 g/mol, XLogP of -0.64, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-1H-imidazo[4,5-e][1,3]diazepine-4,6-dione is sourced from PubChem (CID 70342938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).