(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate

C12H15N3O3 — CID 81317387

IUPAC(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OC2CCCCNC2=O)nc1
InChIInChI=1S/C12H15N3O3/c13-8-4-5-9(15-7-8)12(17)18-10-3-1-2-6-14-11(10)16/h4-5,7,10H,1-3,6,13H2,(H,14,16)
InChIKeyHEZQCOAEJMCYCK-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.49
Rot. Bonds2

About (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate

(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate (PubChem CID 81317387) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate
PubChem CID81317387
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OC2CCCCNC2=O)nc1
InChIInChI=1S/C12H15N3O3/c13-8-4-5-9(15-7-8)12(17)18-10-3-1-2-6-14-11(10)16/h4-5,7,10H,1-3,6,13H2,(H,14,16)
InChIKeyHEZQCOAEJMCYCK-UHFFFAOYSA-N
XLogP0.49
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate?
The IUPAC name of (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate (CID 81317387) is (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate.
What is the SMILES notation for (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate?
The canonical SMILES for (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate is Nc1ccc(C(=O)OC2CCCCNC2=O)nc1.
What is the InChIKey of (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate?
The InChIKey is HEZQCOAEJMCYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-4-5-9(15-7-8)12(17)18-10-3-1-2-6-14-11(10)16/h4-5,7,10H,1-3,6,13H2,(H,14,16).
What are the key properties of (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate?
(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81317387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).