CID 22090216

C12H9B2NO — CID 22090216

IUPAC—
SMILES[B]c1ccc2cc(NC(C)=O)c([B])cc2c1
InChIInChI=1S/C12H9B2NO/c1-7(16)15-12-6-8-2-3-10(13)4-9(8)5-11(12)14/h2-6H,1H3,(H,15,16)
InChIKeyHXNIZDVAZGIIBI-UHFFFAOYSA-N
MW204.83 g/mol
LogP0.39
Rot. Bonds1

About CID 22090216

CID 22090216 (PubChem CID 22090216) has the molecular formula C12H9B2NO and a molecular weight of 204.83 g/mol.

Molecular Properties

Compound NameCID 22090216
PubChem CID22090216
Molecular FormulaC12H9B2NO
Molecular Weight204.83 g/mol
Exact Mass205.09
IUPAC Name—
SMILES[B]c1ccc2cc(NC(C)=O)c([B])cc2c1
InChIInChI=1S/C12H9B2NO/c1-7(16)15-12-6-8-2-3-10(13)4-9(8)5-11(12)14/h2-6H,1H3,(H,15,16)
InChIKeyHXNIZDVAZGIIBI-UHFFFAOYSA-N
XLogP0.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.83
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 22090216?
The IUPAC name of CID 22090216 (CID 22090216) is not available.
What is the SMILES notation for CID 22090216?
The canonical SMILES for CID 22090216 is [B]c1ccc2cc(NC(C)=O)c([B])cc2c1.
What is the InChIKey of CID 22090216?
The InChIKey is HXNIZDVAZGIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9B2NO/c1-7(16)15-12-6-8-2-3-10(13)4-9(8)5-11(12)14/h2-6H,1H3,(H,15,16).
What are the key properties of CID 22090216?
CID 22090216 has a molecular weight of 204.83 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22090216 is sourced from PubChem (CID 22090216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).