4,7-dihydro-1H-1,3-diazepine

C5H8N2 — CID 90728924

IUPAC4,7-dihydro-1H-1,3-diazepine
SMILESC1=CCNC=NC1
InChIInChI=1S/C5H8N2/c1-2-4-7-5-6-3-1/h1-2,5H,3-4H2,(H,6,7)
InChIKeySJGIOHCLVAGGHX-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.17
Rot. Bonds

About 4,7-dihydro-1H-1,3-diazepine

4,7-dihydro-1H-1,3-diazepine (PubChem CID 90728924) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 4,7-dihydro-1H-1,3-diazepine.

Molecular Properties

Compound Name4,7-dihydro-1H-1,3-diazepine
PubChem CID90728924
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name4,7-dihydro-1H-1,3-diazepine
SMILESC1=CCNC=NC1
InChIInChI=1S/C5H8N2/c1-2-4-7-5-6-3-1/h1-2,5H,3-4H2,(H,6,7)
InChIKeySJGIOHCLVAGGHX-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydro-1H-1,3-diazepine?
The IUPAC name of 4,7-dihydro-1H-1,3-diazepine (CID 90728924) is 4,7-dihydro-1H-1,3-diazepine.
What is the SMILES notation for 4,7-dihydro-1H-1,3-diazepine?
The canonical SMILES for 4,7-dihydro-1H-1,3-diazepine is C1=CCNC=NC1.
What is the InChIKey of 4,7-dihydro-1H-1,3-diazepine?
The InChIKey is SJGIOHCLVAGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-2-4-7-5-6-3-1/h1-2,5H,3-4H2,(H,6,7).
What are the key properties of 4,7-dihydro-1H-1,3-diazepine?
4,7-dihydro-1H-1,3-diazepine has a molecular weight of 96.13 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydro-1H-1,3-diazepine is sourced from PubChem (CID 90728924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).