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

C9H15N3O2S — CID 66209190

IUPAC2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile
SMILESCC1C2CNCC2CN1S(=O)(=O)CC#N
InChIInChI=1S/C9H15N3O2S/c1-7-9-5-11-4-8(9)6-12(7)15(13,14)3-2-10/h7-9,11H,3-6H2,1H3
InChIKeySUOGBVLOCKMFGZ-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.62
Rot. Bonds2

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

2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile (PubChem CID 66209190) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile
PubChem CID66209190
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile
SMILESCC1C2CNCC2CN1S(=O)(=O)CC#N
InChIInChI=1S/C9H15N3O2S/c1-7-9-5-11-4-8(9)6-12(7)15(13,14)3-2-10/h7-9,11H,3-6H2,1H3
InChIKeySUOGBVLOCKMFGZ-UHFFFAOYSA-N
XLogP-0.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)sulfonyl]acetonitrile?
The IUPAC name of 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile (CID 66209190) is 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile.
What is the SMILES notation for 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile?
The canonical SMILES for 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile is CC1C2CNCC2CN1S(=O)(=O)CC#N.
What is the InChIKey of 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile?
The InChIKey is SUOGBVLOCKMFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7-9-5-11-4-8(9)6-12(7)15(13,14)3-2-10/h7-9,11H,3-6H2,1H3.
What are the key properties of 2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile?
2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]acetonitrile has a molecular weight of 229.30 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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)sulfonyl]acetonitrile is sourced from PubChem (CID 66209190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).