2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile

C12H10N2O2 — CID 55139505

IUPAC2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
SMILESCC1CC(=O)N(c2ccccc2C#N)C1=O
InChIInChI=1S/C12H10N2O2/c1-8-6-11(15)14(12(8)16)10-5-3-2-4-9(10)7-13/h2-5,8H,6H2,1H3
InChIKeyWRQQPUMLOKCNBN-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.46
Rot. Bonds1

About 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile (PubChem CID 55139505) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
PubChem CID55139505
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
SMILESCC1CC(=O)N(c2ccccc2C#N)C1=O
InChIInChI=1S/C12H10N2O2/c1-8-6-11(15)14(12(8)16)10-5-3-2-4-9(10)7-13/h2-5,8H,6H2,1H3
InChIKeyWRQQPUMLOKCNBN-UHFFFAOYSA-N
XLogP1.46
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-tert-butylphenyl)-3-methylpyrrolidine-2,5-dione
CID 134861752
1-[2-(aminomethyl)phenyl]-3-methylpyrrolidine-2,5-dione
CID 61038416
3-amino-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
CID 78965676
1-(3-amino-2-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037932
(3R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 6925391
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
CID 61238278
2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124763631
2-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 100811601
2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469384
2-[(1S,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 11881703

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile (CID 55139505) is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile is CC1CC(=O)N(c2ccccc2C#N)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
The InChIKey is WRQQPUMLOKCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-6-11(15)14(12(8)16)10-5-3-2-4-9(10)7-13/h2-5,8H,6H2,1H3.
What are the key properties of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile?
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile has a molecular weight of 214.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 55139505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).