CID 89121738

C14H10BFN4O2 — CID 89121738

IUPAC—
SMILES[B]c1cc(OC)c2c(C=O)cn(-c3nc(N)ncc3F)c2c1
InChIInChI=1S/C14H10BFN4O2/c1-22-11-3-8(15)2-10-12(11)7(6-21)5-20(10)13-9(16)4-18-14(17)19-13/h2-6H,1H3,(H2,17,18,19)
InChIKeyQUFPEJWTGKHHLG-UHFFFAOYSA-N
MW296.07 g/mol
LogP0.76
Rot. Bonds3

About CID 89121738

CID 89121738 (PubChem CID 89121738) has the molecular formula C14H10BFN4O2 and a molecular weight of 296.07 g/mol.

Molecular Properties

Compound NameCID 89121738
PubChem CID89121738
Molecular FormulaC14H10BFN4O2
Molecular Weight296.07 g/mol
Exact Mass296.09
IUPAC Name—
SMILES[B]c1cc(OC)c2c(C=O)cn(-c3nc(N)ncc3F)c2c1
InChIInChI=1S/C14H10BFN4O2/c1-22-11-3-8(15)2-10-12(11)7(6-21)5-20(10)13-9(16)4-18-14(17)19-13/h2-6H,1H3,(H2,17,18,19)
InChIKeyQUFPEJWTGKHHLG-UHFFFAOYSA-N
XLogP0.76
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89121738?
The IUPAC name of CID 89121738 (CID 89121738) is not available.
What is the SMILES notation for CID 89121738?
The canonical SMILES for CID 89121738 is [B]c1cc(OC)c2c(C=O)cn(-c3nc(N)ncc3F)c2c1.
What is the InChIKey of CID 89121738?
The InChIKey is QUFPEJWTGKHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BFN4O2/c1-22-11-3-8(15)2-10-12(11)7(6-21)5-20(10)13-9(16)4-18-14(17)19-13/h2-6H,1H3,(H2,17,18,19).
What are the key properties of CID 89121738?
CID 89121738 has a molecular weight of 296.07 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121738 is sourced from PubChem (CID 89121738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).