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

C13H14BrN3 — CID 114884917

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CC2CNCC2C1
InChIInChI=1S/C13H14BrN3/c14-12-2-1-3-13(11(12)4-15)17-7-9-5-16-6-10(9)8-17/h1-3,9-10,16H,5-8H2
InChIKeyYVMDCDUYORDHRM-UHFFFAOYSA-N
MW292.18 g/mol
LogP1.98
Rot. Bonds1

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

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile (PubChem CID 114884917) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile
PubChem CID114884917
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CC2CNCC2C1
InChIInChI=1S/C13H14BrN3/c14-12-2-1-3-13(11(12)4-15)17-7-9-5-16-6-10(9)8-17/h1-3,9-10,16H,5-8H2
InChIKeyYVMDCDUYORDHRM-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 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile (CID 114884917) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile is N#Cc1c(Br)cccc1N1CC2CNCC2C1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile?
The InChIKey is YVMDCDUYORDHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-12-2-1-3-13(11(12)4-15)17-7-9-5-16-6-10(9)8-17/h1-3,9-10,16H,5-8H2.
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-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 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile is sourced from PubChem (CID 114884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).