CID 168785536

C17H19BNO3 — CID 168785536

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3ncccc3c12
InChIInChI=1S/C17H19BNO3/c1-16(2,20)17(3,4)22-18-12-8-5-9-13-14(12)11-7-6-10-19-15(11)21-13/h5-10,20H,1-4H3
InChIKeyYHEFWERBZUGNBE-UHFFFAOYSA-N
MW296.15 g/mol
LogP2.79
Rot. Bonds4

About CID 168785536

CID 168785536 (PubChem CID 168785536) has the molecular formula C17H19BNO3 and a molecular weight of 296.15 g/mol.

Molecular Properties

Compound NameCID 168785536
PubChem CID168785536
Molecular FormulaC17H19BNO3
Molecular Weight296.15 g/mol
Exact Mass296.15
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3ncccc3c12
InChIInChI=1S/C17H19BNO3/c1-16(2,20)17(3,4)22-18-12-8-5-9-13-14(12)11-7-6-10-19-15(11)21-13/h5-10,20H,1-4H3
InChIKeyYHEFWERBZUGNBE-UHFFFAOYSA-N
XLogP2.79
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.79
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 168785536?
The IUPAC name of CID 168785536 (CID 168785536) is not available.
What is the SMILES notation for CID 168785536?
The canonical SMILES for CID 168785536 is CC(C)(O)C(C)(C)O[B]c1cccc2oc3ncccc3c12.
What is the InChIKey of CID 168785536?
The InChIKey is YHEFWERBZUGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BNO3/c1-16(2,20)17(3,4)22-18-12-8-5-9-13-14(12)11-7-6-10-19-15(11)21-13/h5-10,20H,1-4H3.
What are the key properties of CID 168785536?
CID 168785536 has a molecular weight of 296.15 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168785536 is sourced from PubChem (CID 168785536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).