(2-cyano-2-methylpropyl) 4-acetylbenzoate

C14H15NO3 — CID 75520103

IUPAC(2-cyano-2-methylpropyl) 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OCC(C)(C)C#N)cc1
InChIInChI=1S/C14H15NO3/c1-10(16)11-4-6-12(7-5-11)13(17)18-9-14(2,3)8-15/h4-7H,9H2,1-3H3
InChIKeyFJGFHGKHTHOJDM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.60
Rot. Bonds4

About (2-cyano-2-methylpropyl) 4-acetylbenzoate

(2-cyano-2-methylpropyl) 4-acetylbenzoate (PubChem CID 75520103) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2-cyano-2-methylpropyl) 4-acetylbenzoate.

Molecular Properties

Compound Name(2-cyano-2-methylpropyl) 4-acetylbenzoate
PubChem CID75520103
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(2-cyano-2-methylpropyl) 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OCC(C)(C)C#N)cc1
InChIInChI=1S/C14H15NO3/c1-10(16)11-4-6-12(7-5-11)13(17)18-9-14(2,3)8-15/h4-7H,9H2,1-3H3
InChIKeyFJGFHGKHTHOJDM-UHFFFAOYSA-N
XLogP2.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
CID 21349210
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
cyanomethyl 4-acetamidobenzoate
CID 2397740
benzyl 4-acetylbenzoate
CID 590101
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028

Frequently Asked Questions

What is the IUPAC name of (2-cyano-2-methylpropyl) 4-acetylbenzoate?
The IUPAC name of (2-cyano-2-methylpropyl) 4-acetylbenzoate (CID 75520103) is (2-cyano-2-methylpropyl) 4-acetylbenzoate.
What is the SMILES notation for (2-cyano-2-methylpropyl) 4-acetylbenzoate?
The canonical SMILES for (2-cyano-2-methylpropyl) 4-acetylbenzoate is CC(=O)c1ccc(C(=O)OCC(C)(C)C#N)cc1.
What is the InChIKey of (2-cyano-2-methylpropyl) 4-acetylbenzoate?
The InChIKey is FJGFHGKHTHOJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(16)11-4-6-12(7-5-11)13(17)18-9-14(2,3)8-15/h4-7H,9H2,1-3H3.
What are the key properties of (2-cyano-2-methylpropyl) 4-acetylbenzoate?
(2-cyano-2-methylpropyl) 4-acetylbenzoate has a molecular weight of 245.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-2-methylpropyl) 4-acetylbenzoate is sourced from PubChem (CID 75520103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).