2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one

C9H16N2O — CID 140974412

IUPAC2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one
SMILESCC1(C)NC2CNCC2CC1=O
InChIInChI=1S/C9H16N2O/c1-9(2)8(12)3-6-4-10-5-7(6)11-9/h6-7,10-11H,3-5H2,1-2H3
InChIKeySEXIINLVAFJDTB-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.08
Rot. Bonds

About 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one

2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one (PubChem CID 140974412) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one
PubChem CID140974412
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one
SMILESCC1(C)NC2CNCC2CC1=O
InChIInChI=1S/C9H16N2O/c1-9(2)8(12)3-6-4-10-5-7(6)11-9/h6-7,10-11H,3-5H2,1-2H3
InChIKeySEXIINLVAFJDTB-UHFFFAOYSA-N
XLogP-0.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one?
The IUPAC name of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one (CID 140974412) is 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one is CC1(C)NC2CNCC2CC1=O.
What is the InChIKey of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one?
The InChIKey is SEXIINLVAFJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2)8(12)3-6-4-10-5-7(6)11-9/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one?
2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one has a molecular weight of 168.24 g/mol, XLogP of -0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 140974412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).