2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine

C8H13N3 — CID 68672357

IUPAC2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine
SMILESCC1N=C2CCNCC=C2N1
InChIInChI=1S/C8H13N3/c1-6-10-7-2-4-9-5-3-8(7)11-6/h2,6,9-10H,3-5H2,1H3
InChIKeyIDUKPYHBNIZMAH-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.25
Rot. Bonds

About 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine

2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine (PubChem CID 68672357) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine
PubChem CID68672357
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine
SMILESCC1N=C2CCNCC=C2N1
InChIInChI=1S/C8H13N3/c1-6-10-7-2-4-9-5-3-8(7)11-6/h2,6,9-10H,3-5H2,1H3
InChIKeyIDUKPYHBNIZMAH-UHFFFAOYSA-N
XLogP0.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The IUPAC name of 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine (CID 68672357) is 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine.
What is the SMILES notation for 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The canonical SMILES for 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine is CC1N=C2CCNCC=C2N1.
What is the InChIKey of 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The InChIKey is IDUKPYHBNIZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-6-10-7-2-4-9-5-3-8(7)11-6/h2,6,9-10H,3-5H2,1H3.
What are the key properties of 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine has a molecular weight of 151.21 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,5,6,7,8-hexahydroimidazo[4,5-d]azepine is sourced from PubChem (CID 68672357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).