1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine

C10H14N2 — CID 134915495

IUPAC1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine
SMILESCCN1CCC2C=CC=CN=C21
InChIInChI=1S/C10H14N2/c1-2-12-8-6-9-5-3-4-7-11-10(9)12/h3-5,7,9H,2,6,8H2,1H3
InChIKeyKZIUXAOXLNHAAX-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.81
Rot. Bonds1

About 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine

1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine (PubChem CID 134915495) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine
PubChem CID134915495
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine
SMILESCCN1CCC2C=CC=CN=C21
InChIInChI=1S/C10H14N2/c1-2-12-8-6-9-5-3-4-7-11-10(9)12/h3-5,7,9H,2,6,8H2,1H3
InChIKeyKZIUXAOXLNHAAX-UHFFFAOYSA-N
XLogP1.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine?
The IUPAC name of 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine (CID 134915495) is 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine.
What is the SMILES notation for 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine?
The canonical SMILES for 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine is CCN1CCC2C=CC=CN=C21.
What is the InChIKey of 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine?
The InChIKey is KZIUXAOXLNHAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-2-12-8-6-9-5-3-4-7-11-10(9)12/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine?
1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine has a molecular weight of 162.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3a-dihydro-2H-pyrrolo[2,3-b]azepine is sourced from PubChem (CID 134915495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).