1-methyl-2,5,6,7-tetrahydro-1,4-diazepine

C6H12N2 — CID 57052280

IUPAC1-methyl-2,5,6,7-tetrahydro-1,4-diazepine
SMILESCN1CC=NCCC1
InChIInChI=1S/C6H12N2/c1-8-5-2-3-7-4-6-8/h4H,2-3,5-6H2,1H3
InChIKeyJIAAYPGBHBMHGP-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.39
Rot. Bonds

About 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine

1-methyl-2,5,6,7-tetrahydro-1,4-diazepine (PubChem CID 57052280) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine.

Molecular Properties

Compound Name1-methyl-2,5,6,7-tetrahydro-1,4-diazepine
PubChem CID57052280
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name1-methyl-2,5,6,7-tetrahydro-1,4-diazepine
SMILESCN1CC=NCCC1
InChIInChI=1S/C6H12N2/c1-8-5-2-3-7-4-6-8/h4H,2-3,5-6H2,1H3
InChIKeyJIAAYPGBHBMHGP-UHFFFAOYSA-N
XLogP0.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine?
The IUPAC name of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine (CID 57052280) is 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine.
What is the SMILES notation for 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine?
The canonical SMILES for 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine is CN1CC=NCCC1.
What is the InChIKey of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine?
The InChIKey is JIAAYPGBHBMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-8-5-2-3-7-4-6-8/h4H,2-3,5-6H2,1H3.
What are the key properties of 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine?
1-methyl-2,5,6,7-tetrahydro-1,4-diazepine has a molecular weight of 112.18 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,5,6,7-tetrahydro-1,4-diazepine is sourced from PubChem (CID 57052280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).