6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid

C14H15N3O3 — CID 122057504

IUPAC6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCc2noc3c2CCCC3)n1
InChIInChI=1S/C14H15N3O3/c18-14(19)10-5-3-7-13(16-10)15-8-11-9-4-1-2-6-12(9)20-17-11/h3,5,7H,1-2,4,6,8H2,(H,15,16)(H,18,19)
InChIKeyPQVKOHCOLQOSGV-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.26
Rot. Bonds4

About 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid

6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid (PubChem CID 122057504) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid
PubChem CID122057504
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCc2noc3c2CCCC3)n1
InChIInChI=1S/C14H15N3O3/c18-14(19)10-5-3-7-13(16-10)15-8-11-9-4-1-2-6-12(9)20-17-11/h3,5,7H,1-2,4,6,8H2,(H,15,16)(H,18,19)
InChIKeyPQVKOHCOLQOSGV-UHFFFAOYSA-N
XLogP2.26
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid (CID 122057504) is 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid is O=C(O)c1cccc(NCc2noc3c2CCCC3)n1.
What is the InChIKey of 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid?
The InChIKey is PQVKOHCOLQOSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-14(19)10-5-3-7-13(16-10)15-8-11-9-4-1-2-6-12(9)20-17-11/h3,5,7H,1-2,4,6,8H2,(H,15,16)(H,18,19).
What are the key properties of 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid?
6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 122057504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).