(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid

C13H14N2O2 — CID 103234311

IUPAC(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1ccccc1C#N)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-10(13(16)17)7-8-15-12-6-4-3-5-11(12)9-14/h3-7,15H,2,8H2,1H3,(H,16,17)/b10-7-
InChIKeyHDLONHATKUMOTJ-YFHOEESVSA-N
MW230.27 g/mol
LogP2.39
Rot. Bonds5

About (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid

(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid (PubChem CID 103234311) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid
PubChem CID103234311
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNc1ccccc1C#N)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-10(13(16)17)7-8-15-12-6-4-3-5-11(12)9-14/h3-7,15H,2,8H2,1H3,(H,16,17)/b10-7-
InChIKeyHDLONHATKUMOTJ-YFHOEESVSA-N
XLogP2.39
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid (CID 103234311) is (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid is CC/C(=C/CNc1ccccc1C#N)C(=O)O.
What is the InChIKey of (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid?
The InChIKey is HDLONHATKUMOTJ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-10(13(16)17)7-8-15-12-6-4-3-5-11(12)9-14/h3-7,15H,2,8H2,1H3,(H,16,17)/b10-7-.
What are the key properties of (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid?
(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103234311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).