2-(4-cyanophenoxy)acetic acid

C9H7NO3 — CID 736097

IUPAC2-(4-cyanophenoxy)acetic acid
SMILESN#Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKeyBJGOCBAHPWALBX-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.02
Rot. Bonds3

About 2-(4-cyanophenoxy)acetic acid

2-(4-cyanophenoxy)acetic acid (PubChem CID 736097) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-cyanophenoxy)acetic acid
PubChem CID736097
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-(4-cyanophenoxy)acetic acid
SMILESN#Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKeyBJGOCBAHPWALBX-UHFFFAOYSA-N
XLogP1.02
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)acetic acid?
The IUPAC name of 2-(4-cyanophenoxy)acetic acid (CID 736097) is 2-(4-cyanophenoxy)acetic acid.
What is the SMILES notation for 2-(4-cyanophenoxy)acetic acid?
The canonical SMILES for 2-(4-cyanophenoxy)acetic acid is N#Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)acetic acid?
The InChIKey is BJGOCBAHPWALBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12).
What are the key properties of 2-(4-cyanophenoxy)acetic acid?
2-(4-cyanophenoxy)acetic acid has a molecular weight of 177.16 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)acetic acid is sourced from PubChem (CID 736097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).