CID 89094377

C16H13BO2 — CID 89094377

IUPAC—
SMILES[B]c1ccc2occ(-c3ccc(OCC)cc3)c2c1
InChIInChI=1S/C16H13BO2/c1-2-18-13-6-3-11(4-7-13)15-10-19-16-8-5-12(17)9-14(15)16/h3-10H,2H2,1H3
InChIKeySJTBTAIVTQCPJA-UHFFFAOYSA-N
MW248.09 g/mol
LogP3.29
Rot. Bonds3

About CID 89094377

CID 89094377 (PubChem CID 89094377) has the molecular formula C16H13BO2 and a molecular weight of 248.09 g/mol.

Molecular Properties

Compound NameCID 89094377
PubChem CID89094377
Molecular FormulaC16H13BO2
Molecular Weight248.09 g/mol
Exact Mass248.10
IUPAC Name—
SMILES[B]c1ccc2occ(-c3ccc(OCC)cc3)c2c1
InChIInChI=1S/C16H13BO2/c1-2-18-13-6-3-11(4-7-13)15-10-19-16-8-5-12(17)9-14(15)16/h3-10H,2H2,1H3
InChIKeySJTBTAIVTQCPJA-UHFFFAOYSA-N
XLogP3.29
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89094377?
The IUPAC name of CID 89094377 (CID 89094377) is not available.
What is the SMILES notation for CID 89094377?
The canonical SMILES for CID 89094377 is [B]c1ccc2occ(-c3ccc(OCC)cc3)c2c1.
What is the InChIKey of CID 89094377?
The InChIKey is SJTBTAIVTQCPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BO2/c1-2-18-13-6-3-11(4-7-13)15-10-19-16-8-5-12(17)9-14(15)16/h3-10H,2H2,1H3.
What are the key properties of CID 89094377?
CID 89094377 has a molecular weight of 248.09 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89094377 is sourced from PubChem (CID 89094377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).