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

C12H20N4O — CID 66207467

IUPACN-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
SMILESCC1C2CNCC2CN1CC(=O)NCCC#N
InChIInChI=1S/C12H20N4O/c1-9-11-6-14-5-10(11)7-16(9)8-12(17)15-4-2-3-13/h9-11,14H,2,4-8H2,1H3,(H,15,17)
InChIKeyUTGUWPOOFUNRCW-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.44
Rot. Bonds4

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

N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide (PubChem CID 66207467) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
PubChem CID66207467
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
SMILESCC1C2CNCC2CN1CC(=O)NCCC#N
InChIInChI=1S/C12H20N4O/c1-9-11-6-14-5-10(11)7-16(9)8-12(17)15-4-2-3-13/h9-11,14H,2,4-8H2,1H3,(H,15,17)
InChIKeyUTGUWPOOFUNRCW-UHFFFAOYSA-N
XLogP-0.44
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide (CID 66207467) is N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide is CC1C2CNCC2CN1CC(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide?
The InChIKey is UTGUWPOOFUNRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9-11-6-14-5-10(11)7-16(9)8-12(17)15-4-2-3-13/h9-11,14H,2,4-8H2,1H3,(H,15,17).
What are the key properties of N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide?
N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide has a molecular weight of 236.32 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide is sourced from PubChem (CID 66207467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).