2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile

C15H14N2O4 — CID 4753231

IUPAC2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc(C2C(C(C)=O)C(=O)C(=O)N2CC#N)cc1
InChIInChI=1S/C15H14N2O4/c1-9(18)12-13(10-3-5-11(21-2)6-4-10)17(8-7-16)15(20)14(12)19/h3-6,12-13H,8H2,1-2H3
InChIKeyZQQHYGCBAOAGHV-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.88
Rot. Bonds4

About 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile

2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile (PubChem CID 4753231) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile
PubChem CID4753231
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc(C2C(C(C)=O)C(=O)C(=O)N2CC#N)cc1
InChIInChI=1S/C15H14N2O4/c1-9(18)12-13(10-3-5-11(21-2)6-4-10)17(8-7-16)15(20)14(12)19/h3-6,12-13H,8H2,1-2H3
InChIKeyZQQHYGCBAOAGHV-UHFFFAOYSA-N
XLogP0.88
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 91070369
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757075
methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
CID 123173786
1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4115572
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756623
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756811
4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5053036
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-(2-piperazine-1,4-diium-1-ylethyl)pyrrolidine-2,3-dione
CID 4757121

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile (CID 4753231) is 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile is COc1ccc(C2C(C(C)=O)C(=O)C(=O)N2CC#N)cc1.
What is the InChIKey of 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile?
The InChIKey is ZQQHYGCBAOAGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9(18)12-13(10-3-5-11(21-2)6-4-10)17(8-7-16)15(20)14(12)19/h3-6,12-13H,8H2,1-2H3.
What are the key properties of 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile?
2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile has a molecular weight of 286.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 4753231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).