1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile

C13H13BrN2O — CID 117022358

IUPAC1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCc1ccc(N2C(=O)CC(C#N)C2C)cc1Br
InChIInChI=1S/C13H13BrN2O/c1-8-3-4-11(6-12(8)14)16-9(2)10(7-15)5-13(16)17/h3-4,6,9-10H,5H2,1-2H3
InChIKeyPHWLXEJZAHHVQT-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.02
Rot. Bonds1

About 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile

1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117022358) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117022358
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCc1ccc(N2C(=O)CC(C#N)C2C)cc1Br
InChIInChI=1S/C13H13BrN2O/c1-8-3-4-11(6-12(8)14)16-9(2)10(7-15)5-13(16)17/h3-4,6,9-10H,5H2,1-2H3
InChIKeyPHWLXEJZAHHVQT-UHFFFAOYSA-N
XLogP3.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022389
1-(4-bromo-3-methylphenyl)-5-methyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 117022633
4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009521
4-(3-bromo-4-methylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009573
4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid
CID 84608760
3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile
CID 117022561
9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55203287
2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852
1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023211

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile (CID 117022358) is 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile is Cc1ccc(N2C(=O)CC(C#N)C2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is PHWLXEJZAHHVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-3-4-11(6-12(8)14)16-9(2)10(7-15)5-13(16)17/h3-4,6,9-10H,5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 293.16 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117022358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).