ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate

C14H14N2O2 — CID 117049504

IUPACethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CC#N)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-3-18-13(17)14(2,8-9-15)12-6-4-11(10-16)5-7-12/h4-7H,3,8H2,1-2H3
InChIKeyHLVJPHJYXJLTIM-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.29
Rot. Bonds4

About ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate

ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate (PubChem CID 117049504) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
PubChem CID117049504
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CC#N)c1ccc(C#N)cc1
InChIInChI=1S/C14H14N2O2/c1-3-18-13(17)14(2,8-9-15)12-6-4-11(10-16)5-7-12/h4-7H,3,8H2,1-2H3
InChIKeyHLVJPHJYXJLTIM-UHFFFAOYSA-N
XLogP2.29
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
CID 117049494
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
CID 117048352
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
CID 97307855
ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
CID 69408236
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
CID 117048107
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate (CID 117049504) is ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate is CCOC(=O)C(C)(CC#N)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate?
The InChIKey is HLVJPHJYXJLTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-18-13(17)14(2,8-9-15)12-6-4-11(10-16)5-7-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate?
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate has a molecular weight of 242.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate is sourced from PubChem (CID 117049504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).