1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine

C11H16N2 — CID 143857704

IUPAC1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine
SMILESCN1CCC2=C1C=CC(C)(C)C=N2
InChIInChI=1S/C11H16N2/c1-11(2)6-4-10-9(12-8-11)5-7-13(10)3/h4,6,8H,5,7H2,1-3H3
InChIKeyDHNIXWRAJTVXFF-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.20
Rot. Bonds

About 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine

1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine (PubChem CID 143857704) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine
PubChem CID143857704
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine
SMILESCN1CCC2=C1C=CC(C)(C)C=N2
InChIInChI=1S/C11H16N2/c1-11(2)6-4-10-9(12-8-11)5-7-13(10)3/h4,6,8H,5,7H2,1-3H3
InChIKeyDHNIXWRAJTVXFF-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine?
The IUPAC name of 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine (CID 143857704) is 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine.
What is the SMILES notation for 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine?
The canonical SMILES for 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine is CN1CCC2=C1C=CC(C)(C)C=N2.
What is the InChIKey of 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine?
The InChIKey is DHNIXWRAJTVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2)6-4-10-9(12-8-11)5-7-13(10)3/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine?
1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine has a molecular weight of 176.26 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trimethyl-2,3-dihydropyrrolo[3,2-b]azepine is sourced from PubChem (CID 143857704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).