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

C17H23N3 — CID 66207915

IUPAC3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
SMILESCCC1C2CNCC2CN1C(C)c1cccc(C#N)c1
InChIInChI=1S/C17H23N3/c1-3-17-16-10-19-9-15(16)11-20(17)12(2)14-6-4-5-13(7-14)8-18/h4-7,12,15-17,19H,3,9-11H2,1-2H3
InChIKeyCDDNNOBDXOTPLG-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.55
Rot. Bonds3

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

3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile (PubChem CID 66207915) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
PubChem CID66207915
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
SMILESCCC1C2CNCC2CN1C(C)c1cccc(C#N)c1
InChIInChI=1S/C17H23N3/c1-3-17-16-10-19-9-15(16)11-20(17)12(2)14-6-4-5-13(7-14)8-18/h4-7,12,15-17,19H,3,9-11H2,1-2H3
InChIKeyCDDNNOBDXOTPLG-UHFFFAOYSA-N
XLogP2.55
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile?
The IUPAC name of 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile (CID 66207915) is 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile is CCC1C2CNCC2CN1C(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile?
The InChIKey is CDDNNOBDXOTPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-3-17-16-10-19-9-15(16)11-20(17)12(2)14-6-4-5-13(7-14)8-18/h4-7,12,15-17,19H,3,9-11H2,1-2H3.
What are the key properties of 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile?
3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 66207915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).