butyl 4-(dicyanomethyl)benzoate

C14H14N2O2 — CID 102386818

IUPACbutyl 4-(dicyanomethyl)benzoate
SMILESCCCCOC(=O)c1ccc(C(C#N)C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-2-3-8-18-14(17)12-6-4-11(5-7-12)13(9-15)10-16/h4-7,13H,2-3,8H2,1H3
InChIKeyUTIWHCSTTMAAPD-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.77
Rot. Bonds5

About butyl 4-(dicyanomethyl)benzoate

butyl 4-(dicyanomethyl)benzoate (PubChem CID 102386818) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is butyl 4-(dicyanomethyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(dicyanomethyl)benzoate
PubChem CID102386818
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namebutyl 4-(dicyanomethyl)benzoate
SMILESCCCCOC(=O)c1ccc(C(C#N)C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-2-3-8-18-14(17)12-6-4-11(5-7-12)13(9-15)10-16/h4-7,13H,2-3,8H2,1H3
InChIKeyUTIWHCSTTMAAPD-UHFFFAOYSA-N
XLogP2.77
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[butoxy(hydroxy)methyl]benzoate
CID 134568842
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
pentyl 4-cyanobenzoate
CID 531615
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
butyl 4-ethynylbenzoate
CID 57247768
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715

Frequently Asked Questions

What is the IUPAC name of butyl 4-(dicyanomethyl)benzoate?
The IUPAC name of butyl 4-(dicyanomethyl)benzoate (CID 102386818) is butyl 4-(dicyanomethyl)benzoate.
What is the SMILES notation for butyl 4-(dicyanomethyl)benzoate?
The canonical SMILES for butyl 4-(dicyanomethyl)benzoate is CCCCOC(=O)c1ccc(C(C#N)C#N)cc1.
What is the InChIKey of butyl 4-(dicyanomethyl)benzoate?
The InChIKey is UTIWHCSTTMAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-3-8-18-14(17)12-6-4-11(5-7-12)13(9-15)10-16/h4-7,13H,2-3,8H2,1H3.
What are the key properties of butyl 4-(dicyanomethyl)benzoate?
butyl 4-(dicyanomethyl)benzoate has a molecular weight of 242.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(dicyanomethyl)benzoate is sourced from PubChem (CID 102386818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).