2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine

C9H14N2 — CID 155402757

IUPAC2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine
SMILESCC1=CC2CCC=NCC2N1
InChIInChI=1S/C9H14N2/c1-7-5-8-3-2-4-10-6-9(8)11-7/h4-5,8-9,11H,2-3,6H2,1H3
InChIKeyMLRJUGFUWXTHOF-UHFFFAOYSA-N
MW150.23 g/mol
LogP1.34
Rot. Bonds

About 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine

2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine (PubChem CID 155402757) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine.

Molecular Properties

Compound Name2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine
PubChem CID155402757
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine
SMILESCC1=CC2CCC=NCC2N1
InChIInChI=1S/C9H14N2/c1-7-5-8-3-2-4-10-6-9(8)11-7/h4-5,8-9,11H,2-3,6H2,1H3
InChIKeyMLRJUGFUWXTHOF-UHFFFAOYSA-N
XLogP1.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine?
The IUPAC name of 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine (CID 155402757) is 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine.
What is the SMILES notation for 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine?
The canonical SMILES for 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine is CC1=CC2CCC=NCC2N1.
What is the InChIKey of 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine?
The InChIKey is MLRJUGFUWXTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-7-5-8-3-2-4-10-6-9(8)11-7/h4-5,8-9,11H,2-3,6H2,1H3.
What are the key properties of 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine?
2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine has a molecular weight of 150.23 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine is sourced from PubChem (CID 155402757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).