CID 123337732

C14H14BO2 — CID 123337732

IUPAC—
SMILESCCc1ccc(-c2ccc(O[B]O)cc2)cc1
InChIInChI=1S/C14H14BO2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17-15-16/h3-10,16H,2H2,1H3
InChIKeyQLTXICWTGCPWGG-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.82
Rot. Bonds4

About CID 123337732

CID 123337732 (PubChem CID 123337732) has the molecular formula C14H14BO2 and a molecular weight of 225.08 g/mol.

Molecular Properties

Compound NameCID 123337732
PubChem CID123337732
Molecular FormulaC14H14BO2
Molecular Weight225.08 g/mol
Exact Mass225.11
IUPAC Name—
SMILESCCc1ccc(-c2ccc(O[B]O)cc2)cc1
InChIInChI=1S/C14H14BO2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17-15-16/h3-10,16H,2H2,1H3
InChIKeyQLTXICWTGCPWGG-UHFFFAOYSA-N
XLogP2.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 123337732?
The IUPAC name of CID 123337732 (CID 123337732) is not available.
What is the SMILES notation for CID 123337732?
The canonical SMILES for CID 123337732 is CCc1ccc(-c2ccc(O[B]O)cc2)cc1.
What is the InChIKey of CID 123337732?
The InChIKey is QLTXICWTGCPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BO2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17-15-16/h3-10,16H,2H2,1H3.
What are the key properties of CID 123337732?
CID 123337732 has a molecular weight of 225.08 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123337732 is sourced from PubChem (CID 123337732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).