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

C15H19ClN2O — CID 66213234

IUPAC2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC1C2CNCC2CN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O/c1-10-14-8-17-7-12(14)9-18(10)15(19)6-11-3-2-4-13(16)5-11/h2-5,10,12,14,17H,6-9H2,1H3
InChIKeyNQLRGKLUYXSTMV-UHFFFAOYSA-N
MW278.78 g/mol
LogP1.95
Rot. Bonds2

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

2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (PubChem CID 66213234) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID66213234
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC1C2CNCC2CN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O/c1-10-14-8-17-7-12(14)9-18(10)15(19)6-11-3-2-4-13(16)5-11/h2-5,10,12,14,17H,6-9H2,1H3
InChIKeyNQLRGKLUYXSTMV-UHFFFAOYSA-N
XLogP1.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66212663
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-thiophen-3-ylethanone
CID 66212657
2-(3-chlorophenyl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
CID 62505306
(2,6-dichlorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66213440
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66210056
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66208408
(3-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210254
N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
CID 66209613
2-cyclopropyl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66208410
3-[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982000
N-(azetidin-3-yl)-2-(3-chlorophenyl)-N-methylacetamide
CID 66185680

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (CID 66213234) is 2-(3-chlorophenyl)-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-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is CC1C2CNCC2CN1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The InChIKey is NQLRGKLUYXSTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-10-14-8-17-7-12(14)9-18(10)15(19)6-11-3-2-4-13(16)5-11/h2-5,10,12,14,17H,6-9H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone has a molecular weight of 278.78 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 66213234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).