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

C13H14BrN3 — CID 82809751

IUPAC4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CC3CNCC3C2)c(Br)c1
InChIInChI=1S/C13H14BrN3/c14-12-3-9(4-15)1-2-13(12)17-7-10-5-16-6-11(10)8-17/h1-3,10-11,16H,5-8H2
InChIKeyQEUMONPSCVSTGY-UHFFFAOYSA-N
MW292.18 g/mol
LogP1.98
Rot. Bonds1

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

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile (PubChem CID 82809751) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile
PubChem CID82809751
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CC3CNCC3C2)c(Br)c1
InChIInChI=1S/C13H14BrN3/c14-12-3-9(4-15)1-2-13(12)17-7-10-5-16-6-11(10)8-17/h1-3,10-11,16H,5-8H2
InChIKeyQEUMONPSCVSTGY-UHFFFAOYSA-N
XLogP1.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile?
The IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile (CID 82809751) is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile.
What is the SMILES notation for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile?
The canonical SMILES for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile is N#Cc1ccc(N2CC3CNCC3C2)c(Br)c1.
What is the InChIKey of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile?
The InChIKey is QEUMONPSCVSTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-12-3-9(4-15)1-2-13(12)17-7-10-5-16-6-11(10)8-17/h1-3,10-11,16H,5-8H2.
What are the key properties of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile?
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile has a molecular weight of 292.18 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile is sourced from PubChem (CID 82809751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).