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

C15H18BrN3 — CID 114894095

IUPAC5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
SMILESCCC1C2CNCC2CN1c1ccc(Br)cc1C#N
InChIInChI=1S/C15H18BrN3/c1-2-14-13-8-18-7-11(13)9-19(14)15-4-3-12(16)5-10(15)6-17/h3-5,11,13-14,18H,2,7-9H2,1H3
InChIKeyLQQHZULKRKLYGN-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.75
Rot. Bonds2

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

5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile (PubChem CID 114894095) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
PubChem CID114894095
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
SMILESCCC1C2CNCC2CN1c1ccc(Br)cc1C#N
InChIInChI=1S/C15H18BrN3/c1-2-14-13-8-18-7-11(13)9-19(14)15-4-3-12(16)5-10(15)6-17/h3-5,11,13-14,18H,2,7-9H2,1H3
InChIKeyLQQHZULKRKLYGN-UHFFFAOYSA-N
XLogP2.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894093
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 66207609
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-methylpyrimidine-4-carbonitrile
CID 107552616
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 66210118
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 114894043
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
5-chloro-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
CID 66207611
5-[(4-bromophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209462
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-(3-chloro-4-pyridinyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79841510
4-ethyl-5-(3-fluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207813
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzenesulfonamide
CID 66207623

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile (CID 114894095) is 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile is CCC1C2CNCC2CN1c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The InChIKey is LQQHZULKRKLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-2-14-13-8-18-7-11(13)9-19(14)15-4-3-12(16)5-10(15)6-17/h3-5,11,13-14,18H,2,7-9H2,1H3.
What are the key properties of 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile has a molecular weight of 320.23 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile is sourced from PubChem (CID 114894095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).