CID 89197062

C14H11BO4 — CID 89197062

IUPAC—
SMILES[B]C1=C(CC(C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11BO4/c1-7(14(18)19)6-10-11(15)13(17)9-5-3-2-4-8(9)12(10)16/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyUKVUXDFJFRRYRG-UHFFFAOYSA-N
MW254.05 g/mol
LogP1.60
Rot. Bonds3

About CID 89197062

CID 89197062 (PubChem CID 89197062) has the molecular formula C14H11BO4 and a molecular weight of 254.05 g/mol.

Molecular Properties

Compound NameCID 89197062
PubChem CID89197062
Molecular FormulaC14H11BO4
Molecular Weight254.05 g/mol
Exact Mass254.08
IUPAC Name—
SMILES[B]C1=C(CC(C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11BO4/c1-7(14(18)19)6-10-11(15)13(17)9-5-3-2-4-8(9)12(10)16/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyUKVUXDFJFRRYRG-UHFFFAOYSA-N
XLogP1.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89197062?
The IUPAC name of CID 89197062 (CID 89197062) is not available.
What is the SMILES notation for CID 89197062?
The canonical SMILES for CID 89197062 is [B]C1=C(CC(C)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of CID 89197062?
The InChIKey is UKVUXDFJFRRYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BO4/c1-7(14(18)19)6-10-11(15)13(17)9-5-3-2-4-8(9)12(10)16/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of CID 89197062?
CID 89197062 has a molecular weight of 254.05 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89197062 is sourced from PubChem (CID 89197062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).