CID 89009640

C14H10BFN2O2 — CID 89009640

IUPAC—
SMILES[B]c1cc(C(=O)N2CCc3cc(F)ccc32)c[n+]([O-])c1
InChIInChI=1S/C14H10BFN2O2/c15-11-5-10(7-17(20)8-11)14(19)18-4-3-9-6-12(16)1-2-13(9)18/h1-2,5-8H,3-4H2
InChIKeyPKXBOPWHNGDALU-UHFFFAOYSA-N
MW268.06 g/mol
LogP0.46
Rot. Bonds1

About CID 89009640

CID 89009640 (PubChem CID 89009640) has the molecular formula C14H10BFN2O2 and a molecular weight of 268.06 g/mol.

Molecular Properties

Compound NameCID 89009640
PubChem CID89009640
Molecular FormulaC14H10BFN2O2
Molecular Weight268.06 g/mol
Exact Mass268.08
IUPAC Name—
SMILES[B]c1cc(C(=O)N2CCc3cc(F)ccc32)c[n+]([O-])c1
InChIInChI=1S/C14H10BFN2O2/c15-11-5-10(7-17(20)8-11)14(19)18-4-3-9-6-12(16)1-2-13(9)18/h1-2,5-8H,3-4H2
InChIKeyPKXBOPWHNGDALU-UHFFFAOYSA-N
XLogP0.46
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89009640?
The IUPAC name of CID 89009640 (CID 89009640) is not available.
What is the SMILES notation for CID 89009640?
The canonical SMILES for CID 89009640 is [B]c1cc(C(=O)N2CCc3cc(F)ccc32)c[n+]([O-])c1.
What is the InChIKey of CID 89009640?
The InChIKey is PKXBOPWHNGDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BFN2O2/c15-11-5-10(7-17(20)8-11)14(19)18-4-3-9-6-12(16)1-2-13(9)18/h1-2,5-8H,3-4H2.
What are the key properties of CID 89009640?
CID 89009640 has a molecular weight of 268.06 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89009640 is sourced from PubChem (CID 89009640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).