1-methyl-1,3-diazepine

C6H8N2 — CID 138481848

IUPAC1-methyl-1,3-diazepine
SMILESCN1C=CC=CN=C1
InChIInChI=1S/C6H8N2/c1-8-5-3-2-4-7-6-8/h2-6H,1H3
InChIKeyRSFBUGJTDYOFBM-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.99
Rot. Bonds

About 1-methyl-1,3-diazepine

1-methyl-1,3-diazepine (PubChem CID 138481848) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1-methyl-1,3-diazepine.

Molecular Properties

Compound Name1-methyl-1,3-diazepine
PubChem CID138481848
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name1-methyl-1,3-diazepine
SMILESCN1C=CC=CN=C1
InChIInChI=1S/C6H8N2/c1-8-5-3-2-4-7-6-8/h2-6H,1H3
InChIKeyRSFBUGJTDYOFBM-UHFFFAOYSA-N
XLogP0.99
TPSA15.60 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 ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-diazepine?
The IUPAC name of 1-methyl-1,3-diazepine (CID 138481848) is 1-methyl-1,3-diazepine.
What is the SMILES notation for 1-methyl-1,3-diazepine?
The canonical SMILES for 1-methyl-1,3-diazepine is CN1C=CC=CN=C1.
What is the InChIKey of 1-methyl-1,3-diazepine?
The InChIKey is RSFBUGJTDYOFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-8-5-3-2-4-7-6-8/h2-6H,1H3.
What are the key properties of 1-methyl-1,3-diazepine?
1-methyl-1,3-diazepine has a molecular weight of 108.14 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-diazepine is sourced from PubChem (CID 138481848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).