6H-1,4-diazepine

C5H6N2 — CID 53438770

IUPAC6H-1,4-diazepine
SMILESC1=CN=CCC=N1
InChIInChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h2-5H,1H2
InChIKeyKOQDCAMXEHEMTH-UHFFFAOYSA-N
MW94.12 g/mol
LogP1.00
Rot. Bonds

About 6H-1,4-diazepine

6H-1,4-diazepine (PubChem CID 53438770) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 6H-1,4-diazepine.

Molecular Properties

Compound Name6H-1,4-diazepine
PubChem CID53438770
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name6H-1,4-diazepine
SMILESC1=CN=CCC=N1
InChIInChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h2-5H,1H2
InChIKeyKOQDCAMXEHEMTH-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6H-1,4-diazepine?
The IUPAC name of 6H-1,4-diazepine (CID 53438770) is 6H-1,4-diazepine.
What is the SMILES notation for 6H-1,4-diazepine?
The canonical SMILES for 6H-1,4-diazepine is C1=CN=CCC=N1.
What is the InChIKey of 6H-1,4-diazepine?
The InChIKey is KOQDCAMXEHEMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h2-5H,1H2.
What are the key properties of 6H-1,4-diazepine?
6H-1,4-diazepine has a molecular weight of 94.12 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-1,4-diazepine is sourced from PubChem (CID 53438770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).