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

C8H12N2 — CID 69158448

IUPAC1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine
SMILESC1=CCNC2CCNC2=C1
InChIInChI=1S/C8H12N2/c1-2-5-9-8-4-6-10-7(8)3-1/h1-3,8-10H,4-6H2
InChIKeyBKWAVXGJXCHXGW-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.39
Rot. Bonds

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

1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine (PubChem CID 69158448) 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[3,2-b]azepine.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine
PubChem CID69158448
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine
SMILESC1=CCNC2CCNC2=C1
InChIInChI=1S/C8H12N2/c1-2-5-9-8-4-6-10-7(8)3-1/h1-3,8-10H,4-6H2
InChIKeyBKWAVXGJXCHXGW-UHFFFAOYSA-N
XLogP0.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine
CID 67356775
3-(1,2-dihydropyridin-6-yl)thiomorpholine
CID 173113888
1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine
CID 68704974
2-cyclohexyl-4-[6-(1,2-dihydropyridin-6-yl)piperidin-2-yl]-6-(6-piperidin-2-ylpiperidin-2-yl)-1,3-diazinane
CID 5257334
2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol
CID 87279684
1,2,3,4,4a,5-hexahydroquinolin-5-amine
CID 154392905
3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole
CID 173177075
3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
CID 156773047
2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine
CID 172719182
1,3,3a,4-tetrahydro-2,1,3-benzoxadiazole
CID 74066925
1-(1,2-dihydropyridin-6-yl)-1-piperidin-2-ylpropan-1-ol
CID 5251420
6-tert-butyl-1,2-dihydropyridine
CID 19606121

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine?
The IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine (CID 69158448) is 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine?
The canonical SMILES for 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine is C1=CCNC2CCNC2=C1.
What is the InChIKey of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine?
The InChIKey is BKWAVXGJXCHXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-5-9-8-4-6-10-7(8)3-1/h1-3,8-10H,4-6H2.
What are the key properties of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine?
1,2,3,3a,4,5-hexahydropyrrolo[3,2-b]azepine has a molecular weight of 136.20 g/mol, XLogP of 0.39, 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-hexahydropyrrolo[3,2-b]azepine is sourced from PubChem (CID 69158448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).