CID 166127969

C12H7BIN2OS- — CID 166127969

IUPAC—
SMILES[B][I-]c1cc2cc(-c3ccccc3O)nnc2s1
InChIInChI=1S/C12H7BIN2OS/c13-14-11-6-7-5-9(15-16-12(7)18-11)8-3-1-2-4-10(8)17/h1-6,17H/q-1
InChIKeyNSNNWAPNCVUGEZ-UHFFFAOYSA-N
MW364.98 g/mol
LogP-0.59
Rot. Bonds2

About CID 166127969

CID 166127969 (PubChem CID 166127969) has the molecular formula C12H7BIN2OS- and a molecular weight of 364.98 g/mol.

Molecular Properties

Compound NameCID 166127969
PubChem CID166127969
Molecular FormulaC12H7BIN2OS-
Molecular Weight364.98 g/mol
Exact Mass364.94
IUPAC Name—
SMILES[B][I-]c1cc2cc(-c3ccccc3O)nnc2s1
InChIInChI=1S/C12H7BIN2OS/c13-14-11-6-7-5-9(15-16-12(7)18-11)8-3-1-2-4-10(8)17/h1-6,17H/q-1
InChIKeyNSNNWAPNCVUGEZ-UHFFFAOYSA-N
XLogP-0.59
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.98
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166127969?
The IUPAC name of CID 166127969 (CID 166127969) is not available.
What is the SMILES notation for CID 166127969?
The canonical SMILES for CID 166127969 is [B][I-]c1cc2cc(-c3ccccc3O)nnc2s1.
What is the InChIKey of CID 166127969?
The InChIKey is NSNNWAPNCVUGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BIN2OS/c13-14-11-6-7-5-9(15-16-12(7)18-11)8-3-1-2-4-10(8)17/h1-6,17H/q-1.
What are the key properties of CID 166127969?
CID 166127969 has a molecular weight of 364.98 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166127969 is sourced from PubChem (CID 166127969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).