5H-1,4-diazepine

C5H6N2 — CID 53438965

IUPAC5H-1,4-diazepine
SMILESC1=CN=CC=NC1
InChIInChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-2,4-5H,3H2
InChIKeyPSBIVOBLKPIFKF-UHFFFAOYSA-N
MW94.12 g/mol
LogP0.66
Rot. Bonds

About 5H-1,4-diazepine

5H-1,4-diazepine (PubChem CID 53438965) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 5H-1,4-diazepine.

Molecular Properties

Compound Name5H-1,4-diazepine
PubChem CID53438965
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name5H-1,4-diazepine
SMILESC1=CN=CC=NC1
InChIInChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-2,4-5H,3H2
InChIKeyPSBIVOBLKPIFKF-UHFFFAOYSA-N
XLogP0.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5H-1,4-diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5H-1,4-diazepine?
The IUPAC name of 5H-1,4-diazepine (CID 53438965) is 5H-1,4-diazepine.
What is the SMILES notation for 5H-1,4-diazepine?
The canonical SMILES for 5H-1,4-diazepine is C1=CN=CC=NC1.
What is the InChIKey of 5H-1,4-diazepine?
The InChIKey is PSBIVOBLKPIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-2,4-5H,3H2.
What are the key properties of 5H-1,4-diazepine?
5H-1,4-diazepine has a molecular weight of 94.12 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-diazepine is sourced from PubChem (CID 53438965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).