3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid

C17H12ClN3O2 — CID 18950200

IUPAC3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid
SMILESN#CC(C(=O)O)C(C#N)c1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClN3O2/c18-12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15(9-19)16(10-20)17(22)23/h1-8,15-16,21H,(H,22,23)
InChIKeyAIRIRLSOOHOGLQ-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.92
Rot. Bonds5

About 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid

3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid (PubChem CID 18950200) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid
PubChem CID18950200
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid
SMILESN#CC(C(=O)O)C(C#N)c1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClN3O2/c18-12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15(9-19)16(10-20)17(22)23/h1-8,15-16,21H,(H,22,23)
InChIKeyAIRIRLSOOHOGLQ-UHFFFAOYSA-N
XLogP3.92
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid?
The IUPAC name of 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid (CID 18950200) is 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid.
What is the SMILES notation for 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid?
The canonical SMILES for 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid is N#CC(C(=O)O)C(C#N)c1ccc(Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid?
The InChIKey is AIRIRLSOOHOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15(9-19)16(10-20)17(22)23/h1-8,15-16,21H,(H,22,23).
What are the key properties of 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid?
3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid has a molecular weight of 325.76 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloroanilino)phenyl]-2,3-dicyanopropanoic acid is sourced from PubChem (CID 18950200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).