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

C15H24N2O — CID 66208600

IUPAC2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC1C2CNCC2CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C15H24N2O/c1-11-14-9-16-8-13(14)10-17(11)15(18)7-12-5-3-2-4-6-12/h5,11,13-14,16H,2-4,6-10H2,1H3
InChIKeyBNKQFSMECZSYGJ-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.94
Rot. Bonds2

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

2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (PubChem CID 66208600) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID66208600
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC1C2CNCC2CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C15H24N2O/c1-11-14-9-16-8-13(14)10-17(11)15(18)7-12-5-3-2-4-6-12/h5,11,13-14,16H,2-4,6-10H2,1H3
InChIKeyBNKQFSMECZSYGJ-UHFFFAOYSA-N
XLogP1.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (CID 66208600) is 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is CC1C2CNCC2CN1C(=O)CC1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The InChIKey is BNKQFSMECZSYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-11-14-9-16-8-13(14)10-17(11)15(18)7-12-5-3-2-4-6-12/h5,11,13-14,16H,2-4,6-10H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone has a molecular weight of 248.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 66208600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).