5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one

C13H17N3O2 — CID 43595491

IUPAC5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one
SMILESCC1CC2CNCC2N1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H17N3O2/c1-8-4-10-5-14-7-11(10)16(8)13(18)9-2-3-12(17)15-6-9/h2-3,6,8,10-11,14H,4-5,7H2,1H3,(H,15,17)
InChIKeyGEWNFRBPBQDELG-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.20
Rot. Bonds1

About 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one

5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one (PubChem CID 43595491) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one
PubChem CID43595491
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one
SMILESCC1CC2CNCC2N1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H17N3O2/c1-8-4-10-5-14-7-11(10)16(8)13(18)9-2-3-12(17)15-6-9/h2-3,6,8,10-11,14H,4-5,7H2,1H3,(H,15,17)
InChIKeyGEWNFRBPBQDELG-UHFFFAOYSA-N
XLogP0.20
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one?
The IUPAC name of 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one (CID 43595491) is 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one is CC1CC2CNCC2N1C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one?
The InChIKey is GEWNFRBPBQDELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-4-10-5-14-7-11(10)16(8)13(18)9-2-3-12(17)15-6-9/h2-3,6,8,10-11,14H,4-5,7H2,1H3,(H,15,17).
What are the key properties of 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one?
5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyridin-2-one is sourced from PubChem (CID 43595491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).