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

C15H19N3 — CID 66207609

IUPAC2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
SMILESCCC1C2CNCC2CN1c1ccccc1C#N
InChIInChI=1S/C15H19N3/c1-2-14-13-9-17-8-12(13)10-18(14)15-6-4-3-5-11(15)7-16/h3-6,12-14,17H,2,8-10H2,1H3
InChIKeyXVBVAPGZSGYJLJ-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.99
Rot. Bonds2

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

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile (PubChem CID 66207609) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
PubChem CID66207609
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
SMILESCCC1C2CNCC2CN1c1ccccc1C#N
InChIInChI=1S/C15H19N3/c1-2-14-13-9-17-8-12(13)10-18(14)15-6-4-3-5-11(15)7-16/h3-6,12-14,17H,2,8-10H2,1H3
InChIKeyXVBVAPGZSGYJLJ-UHFFFAOYSA-N
XLogP1.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile (CID 66207609) is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile.
What is the SMILES notation for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The canonical SMILES for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile is CCC1C2CNCC2CN1c1ccccc1C#N.
What is the InChIKey of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The InChIKey is XVBVAPGZSGYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-2-14-13-9-17-8-12(13)10-18(14)15-6-4-3-5-11(15)7-16/h3-6,12-14,17H,2,8-10H2,1H3.
What are the key properties of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile is sourced from PubChem (CID 66207609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).