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

Name: Ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₄N₂O₂ — CID 117049504

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
PubChem CID	117049504
Molecular Formula	C₁₄H₁₄N₂O₂
Molecular Weight	242.28 g/mol
Exact Mass	242.11
IUPAC Name	ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
SMILES	CCOC(=O)C(C)(CC#N)c1ccc(C#N)cc1
InChI	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
InChIKey	HLVJPHJYXJLTIM-UHFFFAOYSA-N
XLogP	2.29
TPSA	73.88 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.28
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 117049504 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.