2-(2-carboxyethyl)-5-cyanobenzoic acid

C11H9NO4 — CID 91883361

IUPAC2-(2-carboxyethyl)-5-cyanobenzoic acid
SMILESN#Cc1ccc(CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H9NO4/c12-6-7-1-2-8(3-4-10(13)14)9(5-7)11(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyBCYAKZCXEUJYHX-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.27
Rot. Bonds4

About 2-(2-carboxyethyl)-5-cyanobenzoic acid

2-(2-carboxyethyl)-5-cyanobenzoic acid (PubChem CID 91883361) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-5-cyanobenzoic acid
PubChem CID91883361
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-(2-carboxyethyl)-5-cyanobenzoic acid
SMILESN#Cc1ccc(CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H9NO4/c12-6-7-1-2-8(3-4-10(13)14)9(5-7)11(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyBCYAKZCXEUJYHX-UHFFFAOYSA-N
XLogP1.27
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-5-cyanobenzoic acid?
The IUPAC name of 2-(2-carboxyethyl)-5-cyanobenzoic acid (CID 91883361) is 2-(2-carboxyethyl)-5-cyanobenzoic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-5-cyanobenzoic acid?
The canonical SMILES for 2-(2-carboxyethyl)-5-cyanobenzoic acid is N#Cc1ccc(CCC(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxyethyl)-5-cyanobenzoic acid?
The InChIKey is BCYAKZCXEUJYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c12-6-7-1-2-8(3-4-10(13)14)9(5-7)11(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 2-(2-carboxyethyl)-5-cyanobenzoic acid?
2-(2-carboxyethyl)-5-cyanobenzoic acid has a molecular weight of 219.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-5-cyanobenzoic acid is sourced from PubChem (CID 91883361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).