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

C8H12N2 — CID 69091044

IUPAC1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine
SMILESC1=NC=C2NCCC2CC1
InChIInChI=1S/C8H12N2/c1-2-7-3-5-10-8(7)6-9-4-1/h4,6-7,10H,1-3,5H2
InChIKeySVAHTBJTXCLOPY-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.30
Rot. Bonds

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

1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine (PubChem CID 69091044) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine
PubChem CID69091044
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine
SMILESC1=NC=C2NCCC2CC1
InChIInChI=1S/C8H12N2/c1-2-7-3-5-10-8(7)6-9-4-1/h4,6-7,10H,1-3,5H2
InChIKeySVAHTBJTXCLOPY-UHFFFAOYSA-N
XLogP1.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine?
The IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine (CID 69091044) is 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine?
The canonical SMILES for 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine is C1=NC=C2NCCC2CC1.
What is the InChIKey of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine?
The InChIKey is SVAHTBJTXCLOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-7-3-5-10-8(7)6-9-4-1/h4,6-7,10H,1-3,5H2.
What are the key properties of 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine?
1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine has a molecular weight of 136.20 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydropyrrolo[2,3-c]azepine is sourced from PubChem (CID 69091044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).