5-methyl-5H-1,3-diazepine

C6H8N2 — CID 137447391

IUPAC5-methyl-5H-1,3-diazepine
SMILESCC1C=CN=CN=C1
InChIInChI=1S/C6H8N2/c1-6-2-3-7-5-8-4-6/h2-6H,1H3
InChIKeyXYXIJZKHJDJNNC-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.25
Rot. Bonds

About 5-methyl-5H-1,3-diazepine

5-methyl-5H-1,3-diazepine (PubChem CID 137447391) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 5-methyl-5H-1,3-diazepine.

Molecular Properties

Compound Name5-methyl-5H-1,3-diazepine
PubChem CID137447391
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name5-methyl-5H-1,3-diazepine
SMILESCC1C=CN=CN=C1
InChIInChI=1S/C6H8N2/c1-6-2-3-7-5-8-4-6/h2-6H,1H3
InChIKeyXYXIJZKHJDJNNC-UHFFFAOYSA-N
XLogP1.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5H-1,3-diazepine?
The IUPAC name of 5-methyl-5H-1,3-diazepine (CID 137447391) is 5-methyl-5H-1,3-diazepine.
What is the SMILES notation for 5-methyl-5H-1,3-diazepine?
The canonical SMILES for 5-methyl-5H-1,3-diazepine is CC1C=CN=CN=C1.
What is the InChIKey of 5-methyl-5H-1,3-diazepine?
The InChIKey is XYXIJZKHJDJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-6-2-3-7-5-8-4-6/h2-6H,1H3.
What are the key properties of 5-methyl-5H-1,3-diazepine?
5-methyl-5H-1,3-diazepine has a molecular weight of 108.14 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5H-1,3-diazepine is sourced from PubChem (CID 137447391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).