CID 88993733

C16H8BFN2OS — CID 88993733

IUPAC—
SMILES[B]c1nc2ccc(-c3ocnc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C16H8BFN2OS/c17-16-20-12-6-3-10(7-13(12)22-16)15-14(19-8-21-15)9-1-4-11(18)5-2-9/h1-8H
InChIKeyPBSBXYXHIQHMKC-UHFFFAOYSA-N
MW306.13 g/mol
LogP3.55
Rot. Bonds2

About CID 88993733

CID 88993733 (PubChem CID 88993733) has the molecular formula C16H8BFN2OS and a molecular weight of 306.13 g/mol.

Molecular Properties

Compound NameCID 88993733
PubChem CID88993733
Molecular FormulaC16H8BFN2OS
Molecular Weight306.13 g/mol
Exact Mass306.04
IUPAC Name—
SMILES[B]c1nc2ccc(-c3ocnc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C16H8BFN2OS/c17-16-20-12-6-3-10(7-13(12)22-16)15-14(19-8-21-15)9-1-4-11(18)5-2-9/h1-8H
InChIKeyPBSBXYXHIQHMKC-UHFFFAOYSA-N
XLogP3.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 88993733?
The IUPAC name of CID 88993733 (CID 88993733) is not available.
What is the SMILES notation for CID 88993733?
The canonical SMILES for CID 88993733 is [B]c1nc2ccc(-c3ocnc3-c3ccc(F)cc3)cc2s1.
What is the InChIKey of CID 88993733?
The InChIKey is PBSBXYXHIQHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BFN2OS/c17-16-20-12-6-3-10(7-13(12)22-16)15-14(19-8-21-15)9-1-4-11(18)5-2-9/h1-8H.
What are the key properties of CID 88993733?
CID 88993733 has a molecular weight of 306.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88993733 is sourced from PubChem (CID 88993733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).