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

C16H21BrN2O — CID 81112272

IUPAC(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CC3CNCC3C2(C)C)c1
InChIInChI=1S/C16H21BrN2O/c1-10-4-5-14(17)12(6-10)15(20)19-9-11-7-18-8-13(11)16(19,2)3/h4-6,11,13,18H,7-9H2,1-3H3
InChIKeyLQVZPUVHGOZYKC-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.83
Rot. Bonds1

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

(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 81112272) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID81112272
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CC3CNCC3C2(C)C)c1
InChIInChI=1S/C16H21BrN2O/c1-10-4-5-14(17)12(6-10)15(20)19-9-11-7-18-8-13(11)16(19,2)3/h4-6,11,13,18H,7-9H2,1-3H3
InChIKeyLQVZPUVHGOZYKC-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2-methoxy-5-methylphenyl)methanone
CID 66243975
(2-bromo-4-fluorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66243971
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone
CID 66242530
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 66244181
(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
(2,6-dihydroxyphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 107690357
(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)-(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
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104639319
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
CID 66243746
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81112363

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 81112272) is (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is Cc1ccc(Br)c(C(=O)N2CC3CNCC3C2(C)C)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is LQVZPUVHGOZYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-10-4-5-14(17)12(6-10)15(20)19-9-11-7-18-8-13(11)16(19,2)3/h4-6,11,13,18H,7-9H2,1-3H3.
What are the key properties of (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 337.26 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 81112272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).