3-methyl-5H-1,4-diazepine

C6H8N2 — CID 90266782

IUPAC3-methyl-5H-1,4-diazepine
SMILESCC1=NCC=CN=C1
InChIInChI=1S/C6H8N2/c1-6-5-7-3-2-4-8-6/h2-3,5H,4H2,1H3
InChIKeyXKPRQVHPNWKEAI-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.05
Rot. Bonds

About 3-methyl-5H-1,4-diazepine

3-methyl-5H-1,4-diazepine (PubChem CID 90266782) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 3-methyl-5H-1,4-diazepine.

Molecular Properties

Compound Name3-methyl-5H-1,4-diazepine
PubChem CID90266782
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name3-methyl-5H-1,4-diazepine
SMILESCC1=NCC=CN=C1
InChIInChI=1S/C6H8N2/c1-6-5-7-3-2-4-8-6/h2-3,5H,4H2,1H3
InChIKeyXKPRQVHPNWKEAI-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5H-1,4-diazepine?
The IUPAC name of 3-methyl-5H-1,4-diazepine (CID 90266782) is 3-methyl-5H-1,4-diazepine.
What is the SMILES notation for 3-methyl-5H-1,4-diazepine?
The canonical SMILES for 3-methyl-5H-1,4-diazepine is CC1=NCC=CN=C1.
What is the InChIKey of 3-methyl-5H-1,4-diazepine?
The InChIKey is XKPRQVHPNWKEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-6-5-7-3-2-4-8-6/h2-3,5H,4H2,1H3.
What are the key properties of 3-methyl-5H-1,4-diazepine?
3-methyl-5H-1,4-diazepine has a molecular weight of 108.14 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5H-1,4-diazepine is sourced from PubChem (CID 90266782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).