4,5-dihydro-1H-diazepine

C5H8N2 — CID 58550603

IUPAC4,5-dihydro-1H-diazepine
SMILESC1=CNN=CCC1
InChIInChI=1S/C5H8N2/c1-2-4-6-7-5-3-1/h2,4-6H,1,3H2
InChIKeyWGRQAFMNTOZVML-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.87
Rot. Bonds

About 4,5-dihydro-1H-diazepine

4,5-dihydro-1H-diazepine (PubChem CID 58550603) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 4,5-dihydro-1H-diazepine.

Molecular Properties

Compound Name4,5-dihydro-1H-diazepine
PubChem CID58550603
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name4,5-dihydro-1H-diazepine
SMILESC1=CNN=CCC1
InChIInChI=1S/C5H8N2/c1-2-4-6-7-5-3-1/h2,4-6H,1,3H2
InChIKeyWGRQAFMNTOZVML-UHFFFAOYSA-N
XLogP0.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-diazepine?
The IUPAC name of 4,5-dihydro-1H-diazepine (CID 58550603) is 4,5-dihydro-1H-diazepine.
What is the SMILES notation for 4,5-dihydro-1H-diazepine?
The canonical SMILES for 4,5-dihydro-1H-diazepine is C1=CNN=CCC1.
What is the InChIKey of 4,5-dihydro-1H-diazepine?
The InChIKey is WGRQAFMNTOZVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-2-4-6-7-5-3-1/h2,4-6H,1,3H2.
What are the key properties of 4,5-dihydro-1H-diazepine?
4,5-dihydro-1H-diazepine has a molecular weight of 96.13 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-diazepine is sourced from PubChem (CID 58550603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).