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

C11H20N2 — CID 83846587

IUPAC6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
SMILESC1CC2CCN(C3CC3)CCC2N1
InChIInChI=1S/C11H20N2/c1-2-10(1)13-7-4-9-3-6-12-11(9)5-8-13/h9-12H,1-8H2
InChIKeyQXLSEBPGBPMPTB-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.22
Rot. Bonds1

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

6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine (PubChem CID 83846587) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
PubChem CID83846587
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
SMILESC1CC2CCN(C3CC3)CCC2N1
InChIInChI=1S/C11H20N2/c1-2-10(1)13-7-4-9-3-6-12-11(9)5-8-13/h9-12H,1-8H2
InChIKeyQXLSEBPGBPMPTB-UHFFFAOYSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
The IUPAC name of 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine (CID 83846587) is 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine.
What is the SMILES notation for 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
The canonical SMILES for 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine is C1CC2CCN(C3CC3)CCC2N1.
What is the InChIKey of 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
The InChIKey is QXLSEBPGBPMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-10(1)13-7-4-9-3-6-12-11(9)5-8-13/h9-12H,1-8H2.
What are the key properties of 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine?
6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine has a molecular weight of 180.29 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine is sourced from PubChem (CID 83846587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).