[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride

C11H13Br2ClN2OS — CID 120656350

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Br)sc1Br)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H12Br2N2OS.ClH/c12-9-1-8(10(13)17-9)11(16)15-4-6-2-14-3-7(6)5-15;/h1,6-7,14H,2-5H2;1H/t6-,7+;
InChIKeyWJKWLQRZUOSDII-UKMDXRBESA-N
MW416.57 g/mol
LogP2.99
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride (PubChem CID 120656350) has the molecular formula C11H13Br2ClN2OS and a molecular weight of 416.57 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
PubChem CID120656350
Molecular FormulaC11H13Br2ClN2OS
Molecular Weight416.57 g/mol
Exact Mass413.88
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Br)sc1Br)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H12Br2N2OS.ClH/c12-9-1-8(10(13)17-9)11(16)15-4-6-2-14-3-7(6)5-15;/h1,6-7,14H,2-5H2;1H/t6-,7+;
InChIKeyWJKWLQRZUOSDII-UKMDXRBESA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride (CID 120656350) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride is Cl.O=C(c1cc(Br)sc1Br)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride?
The InChIKey is WJKWLQRZUOSDII-UKMDXRBESA-N. The full InChI is InChI=1S/C11H12Br2N2OS.ClH/c12-9-1-8(10(13)17-9)11(16)15-4-6-2-14-3-7(6)5-15;/h1,6-7,14H,2-5H2;1H/t6-,7+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride has a molecular weight of 416.57 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120656350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).