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

C16H21BrN2O — CID 66210056

IUPAC2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCCC1C2CNCC2CN1C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c1-2-15-14-9-18-8-12(14)10-19(15)16(20)7-11-4-3-5-13(17)6-11/h3-6,12,14-15,18H,2,7-10H2,1H3
InChIKeyVAKJSJGBNXJVTA-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.45
Rot. Bonds3

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

2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (PubChem CID 66210056) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID66210056
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCCC1C2CNCC2CN1C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c1-2-15-14-9-18-8-12(14)10-19(15)16(20)7-11-4-3-5-13(17)6-11/h3-6,12,14-15,18H,2,7-10H2,1H3
InChIKeyVAKJSJGBNXJVTA-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methylphenyl)ethanone
CID 66209282
(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66209682
2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66213234
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenoxyethanone
CID 66207936
(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210060
(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210250
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxyphenyl)methanone
CID 66210256
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone
CID 66209686
2,3-dihydro-1H-inden-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 106893388
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone
CID 66208719
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 77114648

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (CID 66210056) is 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is CCC1C2CNCC2CN1C(=O)Cc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The InChIKey is VAKJSJGBNXJVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-2-15-14-9-18-8-12(14)10-19(15)16(20)7-11-4-3-5-13(17)6-11/h3-6,12,14-15,18H,2,7-10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone has a molecular weight of 337.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 66210056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).