1,8-dihydroimidazo[4,5-e][1,3]diazepine

C6H6N4 — CID 90864433

IUPAC1,8-dihydroimidazo[4,5-e][1,3]diazepine
SMILESC1=NC=NCc2[nH]cnc21
InChIInChI=1S/C6H6N4/c1-5-6(10-4-9-5)2-8-3-7-1/h1,3-4H,2H2,(H,9,10)
InChIKeyHFEADDURBGXCCP-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.37
Rot. Bonds

About 1,8-dihydroimidazo[4,5-e][1,3]diazepine

1,8-dihydroimidazo[4,5-e][1,3]diazepine (PubChem CID 90864433) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 1,8-dihydroimidazo[4,5-e][1,3]diazepine.

Molecular Properties

Compound Name1,8-dihydroimidazo[4,5-e][1,3]diazepine
PubChem CID90864433
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name1,8-dihydroimidazo[4,5-e][1,3]diazepine
SMILESC1=NC=NCc2[nH]cnc21
InChIInChI=1S/C6H6N4/c1-5-6(10-4-9-5)2-8-3-7-1/h1,3-4H,2H2,(H,9,10)
InChIKeyHFEADDURBGXCCP-UHFFFAOYSA-N
XLogP0.37
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroimidazo[4,5-e][1,3]diazepine?
The IUPAC name of 1,8-dihydroimidazo[4,5-e][1,3]diazepine (CID 90864433) is 1,8-dihydroimidazo[4,5-e][1,3]diazepine.
What is the SMILES notation for 1,8-dihydroimidazo[4,5-e][1,3]diazepine?
The canonical SMILES for 1,8-dihydroimidazo[4,5-e][1,3]diazepine is C1=NC=NCc2[nH]cnc21.
What is the InChIKey of 1,8-dihydroimidazo[4,5-e][1,3]diazepine?
The InChIKey is HFEADDURBGXCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-5-6(10-4-9-5)2-8-3-7-1/h1,3-4H,2H2,(H,9,10).
What are the key properties of 1,8-dihydroimidazo[4,5-e][1,3]diazepine?
1,8-dihydroimidazo[4,5-e][1,3]diazepine has a molecular weight of 134.14 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroimidazo[4,5-e][1,3]diazepine is sourced from PubChem (CID 90864433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).