6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione

C11H15NO2 — CID 15866154

IUPAC6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione
SMILESCC1=C(C)C(=O)N2CCCC2CC1=O
InChIInChI=1S/C11H15NO2/c1-7-8(2)11(14)12-5-3-4-9(12)6-10(7)13/h9H,3-6H2,1-2H3
InChIKeyNIKALAJWNIYPAB-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.29
Rot. Bonds

About 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione

6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione (PubChem CID 15866154) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione.

Molecular Properties

Compound Name6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione
PubChem CID15866154
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione
SMILESCC1=C(C)C(=O)N2CCCC2CC1=O
InChIInChI=1S/C11H15NO2/c1-7-8(2)11(14)12-5-3-4-9(12)6-10(7)13/h9H,3-6H2,1-2H3
InChIKeyNIKALAJWNIYPAB-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
The IUPAC name of 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione (CID 15866154) is 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione.
What is the SMILES notation for 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
The canonical SMILES for 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione is CC1=C(C)C(=O)N2CCCC2CC1=O.
What is the InChIKey of 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
The InChIKey is NIKALAJWNIYPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7-8(2)11(14)12-5-3-4-9(12)6-10(7)13/h9H,3-6H2,1-2H3.
What are the key properties of 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione?
6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione has a molecular weight of 193.25 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-5,8-dione is sourced from PubChem (CID 15866154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).