2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile

C16H13N3O3 — CID 75454102

IUPAC2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
SMILESCC(=O)c1ccc(C(=O)C(C#N)C(=O)c2nccn2C)cc1
InChIInChI=1S/C16H13N3O3/c1-10(20)11-3-5-12(6-4-11)14(21)13(9-17)15(22)16-18-7-8-19(16)2/h3-8,13H,1-2H3
InChIKeyXTVXBEUZVDGVKT-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.83
Rot. Bonds5

About 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile

2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 75454102) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
PubChem CID75454102
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
SMILESCC(=O)c1ccc(C(=O)C(C#N)C(=O)c2nccn2C)cc1
InChIInChI=1S/C16H13N3O3/c1-10(20)11-3-5-12(6-4-11)14(21)13(9-17)15(22)16-18-7-8-19(16)2/h3-8,13H,1-2H3
InChIKeyXTVXBEUZVDGVKT-UHFFFAOYSA-N
XLogP1.83
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile (CID 75454102) is 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile is CC(=O)c1ccc(C(=O)C(C#N)C(=O)c2nccn2C)cc1.
What is the InChIKey of 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is XTVXBEUZVDGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10(20)11-3-5-12(6-4-11)14(21)13(9-17)15(22)16-18-7-8-19(16)2/h3-8,13H,1-2H3.
What are the key properties of 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile?
2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 295.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylbenzoyl)-3-(1-methylimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 75454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).