5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine

C9H12N2 — CID 91593197

IUPAC5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine
SMILESC1=CC2CC=CCNC2N=C1
InChIInChI=1S/C9H12N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-3,5,7-10H,4,6H2
InChIKeyGPYNVFPFQVBXIT-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.12
Rot. Bonds

About 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine

5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine (PubChem CID 91593197) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine
PubChem CID91593197
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine
SMILESC1=CC2CC=CCNC2N=C1
InChIInChI=1S/C9H12N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-3,5,7-10H,4,6H2
InChIKeyGPYNVFPFQVBXIT-UHFFFAOYSA-N
XLogP1.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine?
The IUPAC name of 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine (CID 91593197) is 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine.
What is the SMILES notation for 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine?
The canonical SMILES for 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine is C1=CC2CC=CCNC2N=C1.
What is the InChIKey of 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine?
The InChIKey is GPYNVFPFQVBXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-3,5,7-10H,4,6H2.
What are the key properties of 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine?
5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine has a molecular weight of 148.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,9,9a-tetrahydro-4aH-pyrido[2,3-b]azepine is sourced from PubChem (CID 91593197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).