CID 89180148

C12H13BO3 — CID 89180148

IUPAC—
SMILES[B]c1ccc(OC)cc1C1CC1(C=O)CO
InChIInChI=1S/C12H13BO3/c1-16-8-2-3-11(13)9(4-8)10-5-12(10,6-14)7-15/h2-4,6,10,15H,5,7H2,1H3
InChIKeyJTKHYVHFNUGPDW-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.15
Rot. Bonds4

About CID 89180148

CID 89180148 (PubChem CID 89180148) has the molecular formula C12H13BO3 and a molecular weight of 216.05 g/mol.

Molecular Properties

Compound NameCID 89180148
PubChem CID89180148
Molecular FormulaC12H13BO3
Molecular Weight216.05 g/mol
Exact Mass216.10
IUPAC Name—
SMILES[B]c1ccc(OC)cc1C1CC1(C=O)CO
InChIInChI=1S/C12H13BO3/c1-16-8-2-3-11(13)9(4-8)10-5-12(10,6-14)7-15/h2-4,6,10,15H,5,7H2,1H3
InChIKeyJTKHYVHFNUGPDW-UHFFFAOYSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89180148?
The IUPAC name of CID 89180148 (CID 89180148) is not available.
What is the SMILES notation for CID 89180148?
The canonical SMILES for CID 89180148 is [B]c1ccc(OC)cc1C1CC1(C=O)CO.
What is the InChIKey of CID 89180148?
The InChIKey is JTKHYVHFNUGPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO3/c1-16-8-2-3-11(13)9(4-8)10-5-12(10,6-14)7-15/h2-4,6,10,15H,5,7H2,1H3.
What are the key properties of CID 89180148?
CID 89180148 has a molecular weight of 216.05 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 89180148 is sourced from PubChem (CID 89180148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).