1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine

C8H16N2 — CID 68900262

IUPAC1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine
SMILESC1CC2CCNC2CCN1
InChIInChI=1S/C8H16N2/c1-4-9-5-3-8-7(1)2-6-10-8/h7-10H,1-6H2
InChIKeyWKOVYECNOMMBSK-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.35
Rot. Bonds

About 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine

1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine (PubChem CID 68900262) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine
PubChem CID68900262
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine
SMILESC1CC2CCNC2CCN1
InChIInChI=1S/C8H16N2/c1-4-9-5-3-8-7(1)2-6-10-8/h7-10H,1-6H2
InChIKeyWKOVYECNOMMBSK-UHFFFAOYSA-N
XLogP0.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine?
The IUPAC name of 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine (CID 68900262) is 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine.
What is the SMILES notation for 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine?
The canonical SMILES for 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine is C1CC2CCNC2CCN1.
What is the InChIKey of 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine?
The InChIKey is WKOVYECNOMMBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-9-5-3-8-7(1)2-6-10-8/h7-10H,1-6H2.
What are the key properties of 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine?
1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine has a molecular weight of 140.23 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine is sourced from PubChem (CID 68900262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).