CID 163547306

C14H13BNO4 — CID 163547306

IUPAC—
SMILESO=Cc1ccc([B]CNC(=O)c2ccc(C3CC3)o2)o1
InChIInChI=1S/C14H13BNO4/c17-7-10-3-6-13(19-10)15-8-16-14(18)12-5-4-11(20-12)9-1-2-9/h3-7,9H,1-2,8H2,(H,16,18)
InChIKeyQOIMUGKXPATNPD-UHFFFAOYSA-N
MW270.07 g/mol
LogP1.28
Rot. Bonds6

About CID 163547306

CID 163547306 (PubChem CID 163547306) has the molecular formula C14H13BNO4 and a molecular weight of 270.07 g/mol.

Molecular Properties

Compound NameCID 163547306
PubChem CID163547306
Molecular FormulaC14H13BNO4
Molecular Weight270.07 g/mol
Exact Mass270.09
IUPAC Name—
SMILESO=Cc1ccc([B]CNC(=O)c2ccc(C3CC3)o2)o1
InChIInChI=1S/C14H13BNO4/c17-7-10-3-6-13(19-10)15-8-16-14(18)12-5-4-11(20-12)9-1-2-9/h3-7,9H,1-2,8H2,(H,16,18)
InChIKeyQOIMUGKXPATNPD-UHFFFAOYSA-N
XLogP1.28
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 163547306?
The IUPAC name of CID 163547306 (CID 163547306) is not available.
What is the SMILES notation for CID 163547306?
The canonical SMILES for CID 163547306 is O=Cc1ccc([B]CNC(=O)c2ccc(C3CC3)o2)o1.
What is the InChIKey of CID 163547306?
The InChIKey is QOIMUGKXPATNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BNO4/c17-7-10-3-6-13(19-10)15-8-16-14(18)12-5-4-11(20-12)9-1-2-9/h3-7,9H,1-2,8H2,(H,16,18).
What are the key properties of CID 163547306?
CID 163547306 has a molecular weight of 270.07 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163547306 is sourced from PubChem (CID 163547306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).