[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid

C11H14BN3O3 — CID 140760770

IUPAC[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid
SMILESN#Cc1cc(B(O)O)cnc1NC1CCOCC1
InChIInChI=1S/C11H14BN3O3/c13-6-8-5-9(12(16)17)7-14-11(8)15-10-1-3-18-4-2-10/h5,7,10,16-17H,1-4H2,(H,14,15)
InChIKeyJIOIAWIQHCEXTB-UHFFFAOYSA-N
MW247.06 g/mol
LogP-0.78
Rot. Bonds3

About [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid

[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid (PubChem CID 140760770) has the molecular formula C11H14BN3O3 and a molecular weight of 247.06 g/mol. Its IUPAC name is [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid
PubChem CID140760770
Molecular FormulaC11H14BN3O3
Molecular Weight247.06 g/mol
Exact Mass247.11
IUPAC Name[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid
SMILESN#Cc1cc(B(O)O)cnc1NC1CCOCC1
InChIInChI=1S/C11H14BN3O3/c13-6-8-5-9(12(16)17)7-14-11(8)15-10-1-3-18-4-2-10/h5,7,10,16-17H,1-4H2,(H,14,15)
InChIKeyJIOIAWIQHCEXTB-UHFFFAOYSA-N
XLogP-0.78
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid?
The IUPAC name of [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid (CID 140760770) is [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid?
The canonical SMILES for [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid is N#Cc1cc(B(O)O)cnc1NC1CCOCC1.
What is the InChIKey of [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid?
The InChIKey is JIOIAWIQHCEXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN3O3/c13-6-8-5-9(12(16)17)7-14-11(8)15-10-1-3-18-4-2-10/h5,7,10,16-17H,1-4H2,(H,14,15).
What are the key properties of [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid?
[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid has a molecular weight of 247.06 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]boronic acid is sourced from PubChem (CID 140760770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).