2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone

C12H16BrN3O — CID 66213347

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H16BrN3O/c1-15-7-10(13)2-11(15)12(17)16-5-8-3-14-4-9(8)6-16/h2,7-9,14H,3-6H2,1H3
InChIKeyWIJKZKZQPZBNIK-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.08
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone (PubChem CID 66213347) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
PubChem CID66213347
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H16BrN3O/c1-15-7-10(13)2-11(15)12(17)16-5-8-3-14-4-9(8)6-16/h2,7-9,14H,3-6H2,1H3
InChIKeyWIJKZKZQPZBNIK-UHFFFAOYSA-N
XLogP1.08
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone with MolForge

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Related Compounds

(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 66202146
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 43594773
3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 114196492
(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978431
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 96565183

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone (CID 66213347) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone is Cn1cc(Br)cc1C(=O)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
The InChIKey is WIJKZKZQPZBNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-7-10(13)2-11(15)12(17)16-5-8-3-14-4-9(8)6-16/h2,7-9,14H,3-6H2,1H3.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 66213347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).