3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine

C9H12N2 — CID 10080549

IUPAC3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine
SMILESC1=CNC2=NCCCC2C=C1
InChIInChI=1S/C9H12N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,4,6,8H,3,5,7H2,(H,10,11)
InChIKeyNECMXQKGSWQCGM-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.47
Rot. Bonds

About 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine

3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine (PubChem CID 10080549) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine
PubChem CID10080549
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine
SMILESC1=CNC2=NCCCC2C=C1
InChIInChI=1S/C9H12N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,4,6,8H,3,5,7H2,(H,10,11)
InChIKeyNECMXQKGSWQCGM-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine?
The IUPAC name of 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine (CID 10080549) is 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine.
What is the SMILES notation for 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine?
The canonical SMILES for 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine is C1=CNC2=NCCCC2C=C1.
What is the InChIKey of 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine?
The InChIKey is NECMXQKGSWQCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,4,6,8H,3,5,7H2,(H,10,11).
What are the key properties of 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine?
3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine has a molecular weight of 148.21 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,9-tetrahydro-2H-pyrido[2,3-b]azepine is sourced from PubChem (CID 10080549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).