CID 88907622

C12H10BFN2O2 — CID 88907622

IUPAC—
SMILES[B]CC(=O)C1C(=O)N(c2ccc(F)cc2)N=C1C
InChIInChI=1S/C12H10BFN2O2/c1-7-11(10(17)6-13)12(18)16(15-7)9-4-2-8(14)3-5-9/h2-5,11H,6H2,1H3
InChIKeyBRXSMEVSFPQCTA-UHFFFAOYSA-N
MW244.03 g/mol
LogP1.32
Rot. Bonds3

About CID 88907622

CID 88907622 (PubChem CID 88907622) has the molecular formula C12H10BFN2O2 and a molecular weight of 244.03 g/mol.

Molecular Properties

Compound NameCID 88907622
PubChem CID88907622
Molecular FormulaC12H10BFN2O2
Molecular Weight244.03 g/mol
Exact Mass244.08
IUPAC Name—
SMILES[B]CC(=O)C1C(=O)N(c2ccc(F)cc2)N=C1C
InChIInChI=1S/C12H10BFN2O2/c1-7-11(10(17)6-13)12(18)16(15-7)9-4-2-8(14)3-5-9/h2-5,11H,6H2,1H3
InChIKeyBRXSMEVSFPQCTA-UHFFFAOYSA-N
XLogP1.32
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.03
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88907622?
The IUPAC name of CID 88907622 (CID 88907622) is not available.
What is the SMILES notation for CID 88907622?
The canonical SMILES for CID 88907622 is [B]CC(=O)C1C(=O)N(c2ccc(F)cc2)N=C1C.
What is the InChIKey of CID 88907622?
The InChIKey is BRXSMEVSFPQCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BFN2O2/c1-7-11(10(17)6-13)12(18)16(15-7)9-4-2-8(14)3-5-9/h2-5,11H,6H2,1H3.
What are the key properties of CID 88907622?
CID 88907622 has a molecular weight of 244.03 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88907622 is sourced from PubChem (CID 88907622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).