7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

C16H20N2O — CID 66394785

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)C1Cc2ccccc21
InChIInChI=1S/C16H20N2O/c1-10-6-12-8-17-9-15(12)18(10)16(19)14-7-11-4-2-3-5-13(11)14/h2-5,10,12,14-15,17H,6-9H2,1H3
InChIKeyOBSJENULWLOZBI-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.54
Rot. Bonds1

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 66394785) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID66394785
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)C1Cc2ccccc21
InChIInChI=1S/C16H20N2O/c1-10-6-12-8-17-9-15(12)18(10)16(19)14-7-11-4-2-3-5-13(11)14/h2-5,10,12,14-15,17H,6-9H2,1H3
InChIKeyOBSJENULWLOZBI-UHFFFAOYSA-N
XLogP1.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 66394785) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CC1CC2CNCC2N1C(=O)C1Cc2ccccc21.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is OBSJENULWLOZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-10-6-12-8-17-9-15(12)18(10)16(19)14-7-11-4-2-3-5-13(11)14/h2-5,10,12,14-15,17H,6-9H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 256.35 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 66394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).