(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C15H18BrClN2O — CID 107940061

IUPAC(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H18BrClN2O/c1-15(2)13-7-18-6-10(13)8-19(15)14(20)9-3-11(16)5-12(17)4-9/h3-5,10,13,18H,6-8H2,1-2H3
InChIKeyGWWOGBVCBOSPDB-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.17
Rot. Bonds1

About (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 107940061) has the molecular formula C15H18BrClN2O and a molecular weight of 357.68 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID107940061
Molecular FormulaC15H18BrClN2O
Molecular Weight357.68 g/mol
Exact Mass356.03
IUPAC Name(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H18BrClN2O/c1-15(2)13-7-18-6-10(13)8-19(15)14(20)9-3-11(16)5-12(17)4-9/h3-5,10,13,18H,6-8H2,1-2H3
InChIKeyGWWOGBVCBOSPDB-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone with MolForge

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Related Compounds

(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone
CID 66242530
(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66242940
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone
CID 79217560
(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 80642610
(3-bromo-5-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 107939765
(2,6-dihydroxyphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 107690357
N-(2,5-dichlorophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 66242943
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone
CID 66242939
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2-methoxy-5-methylphenyl)methanone
CID 66243975
[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
CID 107940039
(3-bromo-5-chlorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812651
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104639319

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 107940061) is (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is CC1(C)C2CNCC2CN1C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is GWWOGBVCBOSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O/c1-15(2)13-7-18-6-10(13)8-19(15)14(20)9-3-11(16)5-12(17)4-9/h3-5,10,13,18H,6-8H2,1-2H3.
What are the key properties of (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 357.68 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 107940061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).