2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C15H15BrN2O2 — CID 107275670

IUPAC2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(N2CC3CCCC3C2C(=O)O)cc1Br
InChIInChI=1S/C15H15BrN2O2/c16-13-6-11(5-4-9(13)7-17)18-8-10-2-1-3-12(10)14(18)15(19)20/h4-6,10,12,14H,1-3,8H2,(H,19,20)
InChIKeySOKSEUJIPOBCPT-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.01
Rot. Bonds2

About 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 107275670) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID107275670
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(N2CC3CCCC3C2C(=O)O)cc1Br
InChIInChI=1S/C15H15BrN2O2/c16-13-6-11(5-4-9(13)7-17)18-8-10-2-1-3-12(10)14(18)15(19)20/h4-6,10,12,14H,1-3,8H2,(H,19,20)
InChIKeySOKSEUJIPOBCPT-UHFFFAOYSA-N
XLogP3.01
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892336
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107275319
2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107882976
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
2-[2-(methylcarbamoyl)-4-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892004
2-(3-cyano-4-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891961
2-(3-bromo-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892213
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
2-bromo-4-(2,4-dimethylpiperazin-1-yl)benzonitrile
CID 114086796
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 107275670) is 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is N#Cc1ccc(N2CC3CCCC3C2C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is SOKSEUJIPOBCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-13-6-11(5-4-9(13)7-17)18-8-10-2-1-3-12(10)14(18)15(19)20/h4-6,10,12,14H,1-3,8H2,(H,19,20).
What are the key properties of 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 335.20 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 107275670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).