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

C14H16BrN3 — CID 114894093

IUPAC5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
SMILESCC1C2CNCC2CN1c1ccc(Br)cc1C#N
InChIInChI=1S/C14H16BrN3/c1-9-13-7-17-6-11(13)8-18(9)14-3-2-12(15)4-10(14)5-16/h2-4,9,11,13,17H,6-8H2,1H3
InChIKeyZABURIDPUHOREQ-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.36
Rot. Bonds1

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

5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile (PubChem CID 114894093) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
PubChem CID114894093
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
SMILESCC1C2CNCC2CN1c1ccc(Br)cc1C#N
InChIInChI=1S/C14H16BrN3/c1-9-13-7-17-6-11(13)8-18(9)14-3-2-12(15)4-10(14)5-16/h2-4,9,11,13,17H,6-8H2,1H3
InChIKeyZABURIDPUHOREQ-UHFFFAOYSA-N
XLogP2.36
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894095
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 114894043
6-methyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carbonitrile
CID 66208279
5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115511950
5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208856
5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
CID 59262016
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 66207609
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzamide
CID 66209623
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile
CID 66208860
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 82708807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile (CID 114894093) is 5-bromo-2-(4-methyl-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-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile is CC1C2CNCC2CN1c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
The InChIKey is ZABURIDPUHOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-9-13-7-17-6-11(13)8-18(9)14-3-2-12(15)4-10(14)5-16/h2-4,9,11,13,17H,6-8H2,1H3.
What are the key properties of 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile?
5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile has a molecular weight of 306.21 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile is sourced from PubChem (CID 114894093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).