5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide

C15H20ClN3O — CID 66207611

IUPAC5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
SMILESCCC1C2CNCC2CN1c1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C15H20ClN3O/c1-2-13-12-7-18-6-9(12)8-19(13)14-4-3-10(16)5-11(14)15(17)20/h3-5,9,12-13,18H,2,6-8H2,1H3,(H2,17,20)
InChIKeyBNDJVGFKFDGWME-UHFFFAOYSA-N
MW293.80 g/mol
LogP1.87
Rot. Bonds3

About 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide

5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide (PubChem CID 66207611) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
PubChem CID66207611
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
SMILESCCC1C2CNCC2CN1c1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C15H20ClN3O/c1-2-13-12-7-18-6-9(12)8-19(13)14-4-3-10(16)5-11(14)15(17)20/h3-5,9,12-13,18H,2,6-8H2,1H3,(H2,17,20)
InChIKeyBNDJVGFKFDGWME-UHFFFAOYSA-N
XLogP1.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
The IUPAC name of 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide (CID 66207611) is 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide.
What is the SMILES notation for 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
The canonical SMILES for 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide is CCC1C2CNCC2CN1c1ccc(Cl)cc1C(N)=O.
What is the InChIKey of 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
The InChIKey is BNDJVGFKFDGWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-2-13-12-7-18-6-9(12)8-19(13)14-4-3-10(16)5-11(14)15(17)20/h3-5,9,12-13,18H,2,6-8H2,1H3,(H2,17,20).
What are the key properties of 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide has a molecular weight of 293.80 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide is sourced from PubChem (CID 66207611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).