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

C13H20N2O — CID 77114896

IUPAC1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CC2CNCC2C1C
InChIInChI=1S/C13H20N2O/c1-3-4-5-6-13(16)15-9-11-7-14-8-12(11)10(15)2/h3-6,10-12,14H,7-9H2,1-2H3
InChIKeyJKJBVSRWVJJQLZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.18
Rot. Bonds2

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

1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one (PubChem CID 77114896) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one
PubChem CID77114896
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)N1CC2CNCC2C1C
InChIInChI=1S/C13H20N2O/c1-3-4-5-6-13(16)15-9-11-7-14-8-12(11)10(15)2/h3-6,10-12,14H,7-9H2,1-2H3
InChIKeyJKJBVSRWVJJQLZ-UHFFFAOYSA-N
XLogP1.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one (CID 77114896) is 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CC2CNCC2C1C.
What is the InChIKey of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one?
The InChIKey is JKJBVSRWVJJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-4-5-6-13(16)15-9-11-7-14-8-12(11)10(15)2/h3-6,10-12,14H,7-9H2,1-2H3.
What are the key properties of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one?
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one has a molecular weight of 220.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 77114896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).