7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine

C9H18N2 — CID 83479743

IUPAC7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
SMILESCN1CCCC2CCNC2C1
InChIInChI=1S/C9H18N2/c1-11-6-2-3-8-4-5-10-9(8)7-11/h8-10H,2-7H2,1H3
InChIKeyVQKZMNBCBBVAOD-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.69
Rot. Bonds

About 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine

7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine (PubChem CID 83479743) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine.

Molecular Properties

Compound Name7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
PubChem CID83479743
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
SMILESCN1CCCC2CCNC2C1
InChIInChI=1S/C9H18N2/c1-11-6-2-3-8-4-5-10-9(8)7-11/h8-10H,2-7H2,1H3
InChIKeyVQKZMNBCBBVAOD-UHFFFAOYSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
The IUPAC name of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine (CID 83479743) is 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine.
What is the SMILES notation for 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
The canonical SMILES for 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine is CN1CCCC2CCNC2C1.
What is the InChIKey of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
The InChIKey is VQKZMNBCBBVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-11-6-2-3-8-4-5-10-9(8)7-11/h8-10H,2-7H2,1H3.
What are the key properties of 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine?
7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine has a molecular weight of 154.26 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine is sourced from PubChem (CID 83479743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).