6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid

C15H12ClN3O3 — CID 167808521

IUPAC6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2noc3ccccc23)c(Cl)c1
InChIInChI=1S/C15H12ClN3O3/c16-11-7-9(15(20)21)8-18-14(11)17-6-5-12-10-3-1-2-4-13(10)22-19-12/h1-4,7-8H,5-6H2,(H,17,18)(H,20,21)
InChIKeyWOHMOWHOVOTJIL-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.23
Rot. Bonds5

About 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid

6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid (PubChem CID 167808521) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid
PubChem CID167808521
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2noc3ccccc23)c(Cl)c1
InChIInChI=1S/C15H12ClN3O3/c16-11-7-9(15(20)21)8-18-14(11)17-6-5-12-10-3-1-2-4-13(10)22-19-12/h1-4,7-8H,5-6H2,(H,17,18)(H,20,21)
InChIKeyWOHMOWHOVOTJIL-UHFFFAOYSA-N
XLogP3.23
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid (CID 167808521) is 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid is O=C(O)c1cnc(NCCc2noc3ccccc23)c(Cl)c1.
What is the InChIKey of 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid?
The InChIKey is WOHMOWHOVOTJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c16-11-7-9(15(20)21)8-18-14(11)17-6-5-12-10-3-1-2-4-13(10)22-19-12/h1-4,7-8H,5-6H2,(H,17,18)(H,20,21).
What are the key properties of 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid?
6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid has a molecular weight of 317.73 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,2-benzoxazol-3-yl)ethylamino]-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 167808521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).