CID 166127930

C16H13BIN2OS- — CID 166127930

IUPAC—
SMILES[B][I-]C1CCc2c(sc3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C16H13BIN2OS/c17-18-9-5-6-10-12-8-13(11-3-1-2-4-14(11)21)19-20-16(12)22-15(10)7-9/h1-4,8-9,21H,5-7H2/q-1
InChIKeyBGYLCINWUCMHKF-UHFFFAOYSA-N
MW419.08 g/mol
LogP0.09
Rot. Bonds2

About CID 166127930

CID 166127930 (PubChem CID 166127930) has the molecular formula C16H13BIN2OS- and a molecular weight of 419.08 g/mol.

Molecular Properties

Compound NameCID 166127930
PubChem CID166127930
Molecular FormulaC16H13BIN2OS-
Molecular Weight419.08 g/mol
Exact Mass418.99
IUPAC Name—
SMILES[B][I-]C1CCc2c(sc3nnc(-c4ccccc4O)cc23)C1
InChIInChI=1S/C16H13BIN2OS/c17-18-9-5-6-10-12-8-13(11-3-1-2-4-14(11)21)19-20-16(12)22-15(10)7-9/h1-4,8-9,21H,5-7H2/q-1
InChIKeyBGYLCINWUCMHKF-UHFFFAOYSA-N
XLogP0.09
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.08
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 166127930?
The IUPAC name of CID 166127930 (CID 166127930) is not available.
What is the SMILES notation for CID 166127930?
The canonical SMILES for CID 166127930 is [B][I-]C1CCc2c(sc3nnc(-c4ccccc4O)cc23)C1.
What is the InChIKey of CID 166127930?
The InChIKey is BGYLCINWUCMHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BIN2OS/c17-18-9-5-6-10-12-8-13(11-3-1-2-4-14(11)21)19-20-16(12)22-15(10)7-9/h1-4,8-9,21H,5-7H2/q-1.
What are the key properties of CID 166127930?
CID 166127930 has a molecular weight of 419.08 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166127930 is sourced from PubChem (CID 166127930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).