3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine

C11H16N2 — CID 143655132

IUPAC3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine
SMILESCN1CC2=C(C1)N=CC(C)(C)C=C2
InChIInChI=1S/C11H16N2/c1-11(2)5-4-9-6-13(3)7-10(9)12-8-11/h4-5,8H,6-7H2,1-3H3
InChIKeyPOGIZJFIZOPFKF-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.85
Rot. Bonds

About 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine

3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine (PubChem CID 143655132) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine.

Molecular Properties

Compound Name3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine
PubChem CID143655132
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine
SMILESCN1CC2=C(C1)N=CC(C)(C)C=C2
InChIInChI=1S/C11H16N2/c1-11(2)5-4-9-6-13(3)7-10(9)12-8-11/h4-5,8H,6-7H2,1-3H3
InChIKeyPOGIZJFIZOPFKF-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine?
The IUPAC name of 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine (CID 143655132) is 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine.
What is the SMILES notation for 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine?
The canonical SMILES for 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine is CN1CC2=C(C1)N=CC(C)(C)C=C2.
What is the InChIKey of 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine?
The InChIKey is POGIZJFIZOPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2)5-4-9-6-13(3)7-10(9)12-8-11/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine?
3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine has a molecular weight of 176.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-6,8-dihydropyrrolo[3,4-b]azepine is sourced from PubChem (CID 143655132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).