CID 174080886

C11H9B4NO3 — CID 174080886

IUPAC—
SMILES[B]C([B])NC([B])(C)C(=O)c1ccc2c(c1)OC([B])O2
InChIInChI=1S/C11H9B4NO3/c1-11(15,16-9(12)13)8(17)5-2-3-6-7(4-5)19-10(14)18-6/h2-4,9-10,16H,1H3
InChIKeyNSSOBTNRXFDUQE-UHFFFAOYSA-N
MW246.45 g/mol
LogP-0.81
Rot. Bonds4

About CID 174080886

CID 174080886 (PubChem CID 174080886) has the molecular formula C11H9B4NO3 and a molecular weight of 246.45 g/mol.

Molecular Properties

Compound NameCID 174080886
PubChem CID174080886
Molecular FormulaC11H9B4NO3
Molecular Weight246.45 g/mol
Exact Mass247.10
IUPAC Name—
SMILES[B]C([B])NC([B])(C)C(=O)c1ccc2c(c1)OC([B])O2
InChIInChI=1S/C11H9B4NO3/c1-11(15,16-9(12)13)8(17)5-2-3-6-7(4-5)19-10(14)18-6/h2-4,9-10,16H,1H3
InChIKeyNSSOBTNRXFDUQE-UHFFFAOYSA-N
XLogP-0.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.45
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 174080886?
The IUPAC name of CID 174080886 (CID 174080886) is not available.
What is the SMILES notation for CID 174080886?
The canonical SMILES for CID 174080886 is [B]C([B])NC([B])(C)C(=O)c1ccc2c(c1)OC([B])O2.
What is the InChIKey of CID 174080886?
The InChIKey is NSSOBTNRXFDUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9B4NO3/c1-11(15,16-9(12)13)8(17)5-2-3-6-7(4-5)19-10(14)18-6/h2-4,9-10,16H,1H3.
What are the key properties of CID 174080886?
CID 174080886 has a molecular weight of 246.45 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080886 is sourced from PubChem (CID 174080886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).