1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

C9H16N2O — CID 18685036

IUPAC1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)CC2(C)CNCCC12
InChIInChI=1S/C9H16N2O/c1-9-5-8(12)11(2)7(9)3-4-10-6-9/h7,10H,3-6H2,1-2H3
InChIKeyAGQISVLDTZSTJM-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.22
Rot. Bonds

About 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (PubChem CID 18685036) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
PubChem CID18685036
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)CC2(C)CNCCC12
InChIInChI=1S/C9H16N2O/c1-9-5-8(12)11(2)7(9)3-4-10-6-9/h7,10H,3-6H2,1-2H3
InChIKeyAGQISVLDTZSTJM-UHFFFAOYSA-N
XLogP0.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (CID 18685036) is 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is CN1C(=O)CC2(C)CNCCC12.
What is the InChIKey of 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The InChIKey is AGQISVLDTZSTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9-5-8(12)11(2)7(9)3-4-10-6-9/h7,10H,3-6H2,1-2H3.
What are the key properties of 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a-dimethyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 18685036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).