CID 89301109

C12H9BFNO3 — CID 89301109

IUPAC—
SMILES[B]c1ccc(F)c2c(=O)c(C(=O)OCC)c[nH]c12
InChIInChI=1S/C12H9BFNO3/c1-2-18-12(17)6-5-15-10-7(13)3-4-8(14)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyOUGCCFNOVJOYEX-UHFFFAOYSA-N
MW245.02 g/mol
LogP0.64
Rot. Bonds2

About CID 89301109

CID 89301109 (PubChem CID 89301109) has the molecular formula C12H9BFNO3 and a molecular weight of 245.02 g/mol.

Molecular Properties

Compound NameCID 89301109
PubChem CID89301109
Molecular FormulaC12H9BFNO3
Molecular Weight245.02 g/mol
Exact Mass245.07
IUPAC Name—
SMILES[B]c1ccc(F)c2c(=O)c(C(=O)OCC)c[nH]c12
InChIInChI=1S/C12H9BFNO3/c1-2-18-12(17)6-5-15-10-7(13)3-4-8(14)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyOUGCCFNOVJOYEX-UHFFFAOYSA-N
XLogP0.64
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 89301109?
The IUPAC name of CID 89301109 (CID 89301109) is not available.
What is the SMILES notation for CID 89301109?
The canonical SMILES for CID 89301109 is [B]c1ccc(F)c2c(=O)c(C(=O)OCC)c[nH]c12.
What is the InChIKey of CID 89301109?
The InChIKey is OUGCCFNOVJOYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BFNO3/c1-2-18-12(17)6-5-15-10-7(13)3-4-8(14)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of CID 89301109?
CID 89301109 has a molecular weight of 245.02 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89301109 is sourced from PubChem (CID 89301109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).