5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid

C14H17N3O3 — CID 4741741

IUPAC5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid
SMILESN#CCCN1CCN(c2ccc(O)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H17N3O3/c15-4-1-5-16-6-8-17(9-7-16)11-2-3-13(18)12(10-11)14(19)20/h2-3,10,18H,1,5-9H2,(H,19,20)
InChIKeyFPQGHXVZWKWHPR-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.13
Rot. Bonds4

About 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid

5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid (PubChem CID 4741741) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid
PubChem CID4741741
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid
SMILESN#CCCN1CCN(c2ccc(O)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H17N3O3/c15-4-1-5-16-6-8-17(9-7-16)11-2-3-13(18)12(10-11)14(19)20/h2-3,10,18H,1,5-9H2,(H,19,20)
InChIKeyFPQGHXVZWKWHPR-UHFFFAOYSA-N
XLogP1.13
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid (CID 4741741) is 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid is N#CCCN1CCN(c2ccc(O)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is FPQGHXVZWKWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-4-1-5-16-6-8-17(9-7-16)11-2-3-13(18)12(10-11)14(19)20/h2-3,10,18H,1,5-9H2,(H,19,20).
What are the key properties of 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid?
5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4741741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).