2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile

C13H10N2O2 — CID 54904806

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile
SMILESCC1=CC(=O)N(C(C#N)c2ccccc2)C1=O
InChIInChI=1S/C13H10N2O2/c1-9-7-12(16)15(13(9)17)11(8-14)10-5-3-2-4-6-10/h2-7,11H,1H3
InChIKeyBZCKOCLMRPWVKO-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.57
Rot. Bonds2

About 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile

2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile (PubChem CID 54904806) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile
PubChem CID54904806
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile
SMILESCC1=CC(=O)N(C(C#N)c2ccccc2)C1=O
InChIInChI=1S/C13H10N2O2/c1-9-7-12(16)15(13(9)17)11(8-14)10-5-3-2-4-6-10/h2-7,11H,1H3
InChIKeyBZCKOCLMRPWVKO-UHFFFAOYSA-N
XLogP1.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.57
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 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile (CID 54904806) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile is CC1=CC(=O)N(C(C#N)c2ccccc2)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile?
The InChIKey is BZCKOCLMRPWVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-9-7-12(16)15(13(9)17)11(8-14)10-5-3-2-4-6-10/h2-7,11H,1H3.
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile?
2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.57, 2 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-dioxopyrrol-1-yl)-2-phenylacetonitrile is sourced from PubChem (CID 54904806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).