CID 169031580

C10H10BO3 — CID 169031580

IUPAC—
SMILESC=CC(=O)OCc1ccccc1[B]O
InChIInChI=1S/C10H10BO3/c1-2-10(12)14-7-8-5-3-4-6-9(8)11-13/h2-6,13H,1,7H2
InChIKeyKBMBOUDONLZPCA-UHFFFAOYSA-N
MW189.00 g/mol
LogP0.15
Rot. Bonds4

About CID 169031580

CID 169031580 (PubChem CID 169031580) has the molecular formula C10H10BO3 and a molecular weight of 189.00 g/mol.

Molecular Properties

Compound NameCID 169031580
PubChem CID169031580
Molecular FormulaC10H10BO3
Molecular Weight189.00 g/mol
Exact Mass189.07
IUPAC Name—
SMILESC=CC(=O)OCc1ccccc1[B]O
InChIInChI=1S/C10H10BO3/c1-2-10(12)14-7-8-5-3-4-6-9(8)11-13/h2-6,13H,1,7H2
InChIKeyKBMBOUDONLZPCA-UHFFFAOYSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.00
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 169031580?
The IUPAC name of CID 169031580 (CID 169031580) is not available.
What is the SMILES notation for CID 169031580?
The canonical SMILES for CID 169031580 is C=CC(=O)OCc1ccccc1[B]O.
What is the InChIKey of CID 169031580?
The InChIKey is KBMBOUDONLZPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BO3/c1-2-10(12)14-7-8-5-3-4-6-9(8)11-13/h2-6,13H,1,7H2.
What are the key properties of CID 169031580?
CID 169031580 has a molecular weight of 189.00 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169031580 is sourced from PubChem (CID 169031580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).