CID 89320198

C9H4BFN2O3 — CID 89320198

IUPAC—
SMILES[B]c1ncc(F)c2c(C(=O)C(=O)O)c[nH]c12
InChIInChI=1S/C9H4BFN2O3/c10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16/h1-2,12H,(H,15,16)
InChIKeyKGPHHXWEJBBNLW-UHFFFAOYSA-N
MW217.95 g/mol
LogP-0.24
Rot. Bonds2

About CID 89320198

CID 89320198 (PubChem CID 89320198) has the molecular formula C9H4BFN2O3 and a molecular weight of 217.95 g/mol.

Molecular Properties

Compound NameCID 89320198
PubChem CID89320198
Molecular FormulaC9H4BFN2O3
Molecular Weight217.95 g/mol
Exact Mass218.03
IUPAC Name—
SMILES[B]c1ncc(F)c2c(C(=O)C(=O)O)c[nH]c12
InChIInChI=1S/C9H4BFN2O3/c10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16/h1-2,12H,(H,15,16)
InChIKeyKGPHHXWEJBBNLW-UHFFFAOYSA-N
XLogP-0.24
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.95
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 89320198 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89320198?
The IUPAC name of CID 89320198 (CID 89320198) is not available.
What is the SMILES notation for CID 89320198?
The canonical SMILES for CID 89320198 is [B]c1ncc(F)c2c(C(=O)C(=O)O)c[nH]c12.
What is the InChIKey of CID 89320198?
The InChIKey is KGPHHXWEJBBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BFN2O3/c10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16/h1-2,12H,(H,15,16).
What are the key properties of CID 89320198?
CID 89320198 has a molecular weight of 217.95 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89320198 is sourced from PubChem (CID 89320198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).