[3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid

C12H16BNO4 — CID 131397072

IUPAC[3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid
SMILESO=Cc1cc(NC2CCOCC2)cc(B(O)O)c1
InChIInChI=1S/C12H16BNO4/c15-8-9-5-10(13(16)17)7-12(6-9)14-11-1-3-18-4-2-11/h5-8,11,14,16-17H,1-4H2
InChIKeyCDHCRRSQZMHETJ-UHFFFAOYSA-N
MW249.07 g/mol
LogP-0.23
Rot. Bonds4

About [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid

[3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid (PubChem CID 131397072) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid
PubChem CID131397072
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name[3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid
SMILESO=Cc1cc(NC2CCOCC2)cc(B(O)O)c1
InChIInChI=1S/C12H16BNO4/c15-8-9-5-10(13(16)17)7-12(6-9)14-11-1-3-18-4-2-11/h5-8,11,14,16-17H,1-4H2
InChIKeyCDHCRRSQZMHETJ-UHFFFAOYSA-N
XLogP-0.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid?
The IUPAC name of [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid (CID 131397072) is [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid.
What is the SMILES notation for [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid?
The canonical SMILES for [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid is O=Cc1cc(NC2CCOCC2)cc(B(O)O)c1.
What is the InChIKey of [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid?
The InChIKey is CDHCRRSQZMHETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4/c15-8-9-5-10(13(16)17)7-12(6-9)14-11-1-3-18-4-2-11/h5-8,11,14,16-17H,1-4H2.
What are the key properties of [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid?
[3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid has a molecular weight of 249.07 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-5-(oxan-4-ylamino)phenyl]boronic acid is sourced from PubChem (CID 131397072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).