2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid

C14H9ClN2O5 — CID 13015696

IUPAC2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(-c3cccc[n+]3[O-])noc2c1Cl
InChIInChI=1S/C14H9ClN2O5/c15-12-10(21-7-11(18)19)5-4-8-13(16-22-14(8)12)9-3-1-2-6-17(9)20/h1-6H,7H2,(H,18,19)
InChIKeyODARCVZYDONXBK-UHFFFAOYSA-N
MW320.69 g/mol
LogP2.24
Rot. Bonds4

About 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid

2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid (PubChem CID 13015696) has the molecular formula C14H9ClN2O5 and a molecular weight of 320.69 g/mol. Its IUPAC name is 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid
PubChem CID13015696
Molecular FormulaC14H9ClN2O5
Molecular Weight320.69 g/mol
Exact Mass320.02
IUPAC Name2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(-c3cccc[n+]3[O-])noc2c1Cl
InChIInChI=1S/C14H9ClN2O5/c15-12-10(21-7-11(18)19)5-4-8-13(16-22-14(8)12)9-3-1-2-6-17(9)20/h1-6H,7H2,(H,18,19)
InChIKeyODARCVZYDONXBK-UHFFFAOYSA-N
XLogP2.24
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid (CID 13015696) is 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(-c3cccc[n+]3[O-])noc2c1Cl.
What is the InChIKey of 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
The InChIKey is ODARCVZYDONXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O5/c15-12-10(21-7-11(18)19)5-4-8-13(16-22-14(8)12)9-3-1-2-6-17(9)20/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid has a molecular weight of 320.69 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid is sourced from PubChem (CID 13015696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).