CID 89078504

C11H7BO2 — CID 89078504

IUPAC—
SMILES[B]C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7BO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,1H3
InChIKeyCXIRHNGDATYBKZ-UHFFFAOYSA-N
MW181.99 g/mol
LogP1.51
Rot. Bonds

About CID 89078504

CID 89078504 (PubChem CID 89078504) has the molecular formula C11H7BO2 and a molecular weight of 181.99 g/mol.

Molecular Properties

Compound NameCID 89078504
PubChem CID89078504
Molecular FormulaC11H7BO2
Molecular Weight181.99 g/mol
Exact Mass182.05
IUPAC Name—
SMILES[B]C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7BO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,1H3
InChIKeyCXIRHNGDATYBKZ-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.99
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89078504?
The IUPAC name of CID 89078504 (CID 89078504) is not available.
What is the SMILES notation for CID 89078504?
The canonical SMILES for CID 89078504 is [B]C1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of CID 89078504?
The InChIKey is CXIRHNGDATYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,1H3.
What are the key properties of CID 89078504?
CID 89078504 has a molecular weight of 181.99 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89078504 is sourced from PubChem (CID 89078504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).