3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile

C12H10N2O2 — CID 55211446

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1C(=O)CCC1=O
InChIInChI=1S/C12H10N2O2/c1-8-2-3-9(7-13)6-10(8)14-11(15)4-5-12(14)16/h2-3,6H,4-5H2,1H3
InChIKeyFAVIOYUVYKPQBF-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.52
Rot. Bonds1

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile

3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile (PubChem CID 55211446) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile
PubChem CID55211446
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1C(=O)CCC1=O
InChIInChI=1S/C12H10N2O2/c1-8-2-3-9(7-13)6-10(8)14-11(15)4-5-12(14)16/h2-3,6H,4-5H2,1H3
InChIKeyFAVIOYUVYKPQBF-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile (CID 55211446) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile?
The InChIKey is FAVIOYUVYKPQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-2-3-9(7-13)6-10(8)14-11(15)4-5-12(14)16/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile?
3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile has a molecular weight of 214.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 55211446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).