2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C17H13ClN2O5 — CID 129027275

IUPAC2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2Cl)cc1O
InChIInChI=1S/C17H13ClN2O5/c18-12-5-1-2-6-14(12)25-7-3-4-11-8-13(21)16(19-9-11)17(24)20-10-15(22)23/h1-2,5-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)
InChIKeyPNQGSJJHZASSON-UHFFFAOYSA-N
MW360.75 g/mol
LogP1.69
Rot. Bonds5

About 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 129027275) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID129027275
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2Cl)cc1O
InChIInChI=1S/C17H13ClN2O5/c18-12-5-1-2-6-14(12)25-7-3-4-11-8-13(21)16(19-9-11)17(24)20-10-15(22)23/h1-2,5-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)
InChIKeyPNQGSJJHZASSON-UHFFFAOYSA-N
XLogP1.69
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 129027275) is 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2Cl)cc1O.
What is the InChIKey of 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is PNQGSJJHZASSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-12-5-1-2-6-14(12)25-7-3-4-11-8-13(21)16(19-9-11)17(24)20-10-15(22)23/h1-2,5-6,8-9,21H,7,10H2,(H,20,24)(H,22,23).
What are the key properties of 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 360.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 129027275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).