CID 166128034

C15H12BIN3OS- — CID 166128034

IUPAC—
SMILES[B][I-]N1CCc2c(sc3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C15H12BIN3OS/c16-17-20-6-5-9-11-7-12(10-3-1-2-4-13(10)21)18-19-15(11)22-14(9)8-20/h1-4,7,21H,5-6,8H2/q-1
InChIKeyCGKYDGIHTYGHKP-UHFFFAOYSA-N
MW420.06 g/mol
LogP-0.49
Rot. Bonds2

About CID 166128034

CID 166128034 (PubChem CID 166128034) has the molecular formula C15H12BIN3OS- and a molecular weight of 420.06 g/mol.

Molecular Properties

Compound NameCID 166128034
PubChem CID166128034
Molecular FormulaC15H12BIN3OS-
Molecular Weight420.06 g/mol
Exact Mass419.98
IUPAC Name—
SMILES[B][I-]N1CCc2c(sc3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C15H12BIN3OS/c16-17-20-6-5-9-11-7-12(10-3-1-2-4-13(10)21)18-19-15(11)22-14(9)8-20/h1-4,7,21H,5-6,8H2/q-1
InChIKeyCGKYDGIHTYGHKP-UHFFFAOYSA-N
XLogP-0.49
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.06
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166128034?
The IUPAC name of CID 166128034 (CID 166128034) is not available.
What is the SMILES notation for CID 166128034?
The canonical SMILES for CID 166128034 is [B][I-]N1CCc2c(sc3nnc(-c4ccccc4O)cc23)C1.
What is the InChIKey of CID 166128034?
The InChIKey is CGKYDGIHTYGHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BIN3OS/c16-17-20-6-5-9-11-7-12(10-3-1-2-4-13(10)21)18-19-15(11)22-14(9)8-20/h1-4,7,21H,5-6,8H2/q-1.
What are the key properties of CID 166128034?
CID 166128034 has a molecular weight of 420.06 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166128034 is sourced from PubChem (CID 166128034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).