CID 71286712

C14H13BNO2 — CID 71286712

IUPAC—
SMILESNCc1cccc(Oc2ccc3c(c2)CO[B]3)c1
InChIInChI=1S/C14H13BNO2/c16-8-10-2-1-3-12(6-10)18-13-4-5-14-11(7-13)9-17-15-14/h1-7H,8-9,16H2
InChIKeySHWSTHMZLGPZOF-UHFFFAOYSA-N
MW238.08 g/mol
LogP1.71
Rot. Bonds3

About CID 71286712

CID 71286712 (PubChem CID 71286712) has the molecular formula C14H13BNO2 and a molecular weight of 238.08 g/mol.

Molecular Properties

Compound NameCID 71286712
PubChem CID71286712
Molecular FormulaC14H13BNO2
Molecular Weight238.08 g/mol
Exact Mass238.10
IUPAC Name—
SMILESNCc1cccc(Oc2ccc3c(c2)CO[B]3)c1
InChIInChI=1S/C14H13BNO2/c16-8-10-2-1-3-12(6-10)18-13-4-5-14-11(7-13)9-17-15-14/h1-7H,8-9,16H2
InChIKeySHWSTHMZLGPZOF-UHFFFAOYSA-N
XLogP1.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 CID 71286712?
The IUPAC name of CID 71286712 (CID 71286712) is not available.
What is the SMILES notation for CID 71286712?
The canonical SMILES for CID 71286712 is NCc1cccc(Oc2ccc3c(c2)CO[B]3)c1.
What is the InChIKey of CID 71286712?
The InChIKey is SHWSTHMZLGPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BNO2/c16-8-10-2-1-3-12(6-10)18-13-4-5-14-11(7-13)9-17-15-14/h1-7H,8-9,16H2.
What are the key properties of CID 71286712?
CID 71286712 has a molecular weight of 238.08 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71286712 is sourced from PubChem (CID 71286712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).