2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine

C9H12N2 — CID 118023477

IUPAC2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine
SMILESC1=CNC2=C(C=C1)NCCC2
InChIInChI=1S/C9H12N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h1-2,4,6,10-11H,3,5,7H2
InChIKeyKCHIOARXGPIAPG-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.25
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine

2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine (PubChem CID 118023477) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine
PubChem CID118023477
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine
SMILESC1=CNC2=C(C=C1)NCCC2
InChIInChI=1S/C9H12N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h1-2,4,6,10-11H,3,5,7H2
InChIKeyKCHIOARXGPIAPG-UHFFFAOYSA-N
XLogP1.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine (CID 118023477) is 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine is C1=CNC2=C(C=C1)NCCC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine?
The InChIKey is KCHIOARXGPIAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h1-2,4,6,10-11H,3,5,7H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine?
2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine has a molecular weight of 148.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-pyrido[3,2-b]azepine is sourced from PubChem (CID 118023477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).