2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine

C11H16N2 — CID 134406498

IUPAC2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine
SMILESCC1=CCC=C2CN(C)CCC2=N1
InChIInChI=1S/C11H16N2/c1-9-4-3-5-10-8-13(2)7-6-11(10)12-9/h4-5H,3,6-8H2,1-2H3
InChIKeyAVUOAOWUAWPXCZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.00
Rot. Bonds

About 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine

2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine (PubChem CID 134406498) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine.

Molecular Properties

Compound Name2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine
PubChem CID134406498
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine
SMILESCC1=CCC=C2CN(C)CCC2=N1
InChIInChI=1S/C11H16N2/c1-9-4-3-5-10-8-13(2)7-6-11(10)12-9/h4-5H,3,6-8H2,1-2H3
InChIKeyAVUOAOWUAWPXCZ-UHFFFAOYSA-N
XLogP2.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine?
The IUPAC name of 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine (CID 134406498) is 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine.
What is the SMILES notation for 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine?
The canonical SMILES for 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine is CC1=CCC=C2CN(C)CCC2=N1.
What is the InChIKey of 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine?
The InChIKey is AVUOAOWUAWPXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-9-4-3-5-10-8-13(2)7-6-11(10)12-9/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine?
2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine has a molecular weight of 176.26 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4,6,8,9-tetrahydropyrido[4,3-b]azepine is sourced from PubChem (CID 134406498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).