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

C14H19N3O — CID 66210409

IUPAC2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
SMILESCC1C2CNCC2CN1c1ccccc1C(N)=O
InChIInChI=1S/C14H19N3O/c1-9-12-7-16-6-10(12)8-17(9)13-5-3-2-4-11(13)14(15)18/h2-5,9-10,12,16H,6-8H2,1H3,(H2,15,18)
InChIKeyJWFNZIJEHZFDHF-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.83
Rot. Bonds2

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

2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide (PubChem CID 66210409) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide.

Molecular Properties

Compound Name2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
PubChem CID66210409
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
SMILESCC1C2CNCC2CN1c1ccccc1C(N)=O
InChIInChI=1S/C14H19N3O/c1-9-12-7-16-6-10(12)8-17(9)13-5-3-2-4-11(13)14(15)18/h2-5,9-10,12,16H,6-8H2,1H3,(H2,15,18)
InChIKeyJWFNZIJEHZFDHF-UHFFFAOYSA-N
XLogP0.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
The IUPAC name of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide (CID 66210409) is 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide.
What is the SMILES notation for 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
The canonical SMILES for 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide is CC1C2CNCC2CN1c1ccccc1C(N)=O.
What is the InChIKey of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
The InChIKey is JWFNZIJEHZFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-12-7-16-6-10(12)8-17(9)13-5-3-2-4-11(13)14(15)18/h2-5,9-10,12,16H,6-8H2,1H3,(H2,15,18).
What are the key properties of 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide?
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide has a molecular weight of 245.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide is sourced from PubChem (CID 66210409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).