CID 164601235

C14H10BBrNO2S — CID 164601235

IUPAC—
SMILESCCOC(=O)c1c([B]C#N)sc(Br)c1-c1ccccc1
InChIInChI=1S/C14H10BBrNO2S/c1-2-19-14(18)11-10(9-6-4-3-5-7-9)13(16)20-12(11)15-8-17/h3-7H,2H2,1H3
InChIKeyZWDMCYPULSYARF-UHFFFAOYSA-N
MW347.02 g/mol
LogP3.16
Rot. Bonds4

About CID 164601235

CID 164601235 (PubChem CID 164601235) has the molecular formula C14H10BBrNO2S and a molecular weight of 347.02 g/mol.

Molecular Properties

Compound NameCID 164601235
PubChem CID164601235
Molecular FormulaC14H10BBrNO2S
Molecular Weight347.02 g/mol
Exact Mass345.97
IUPAC Name—
SMILESCCOC(=O)c1c([B]C#N)sc(Br)c1-c1ccccc1
InChIInChI=1S/C14H10BBrNO2S/c1-2-19-14(18)11-10(9-6-4-3-5-7-9)13(16)20-12(11)15-8-17/h3-7H,2H2,1H3
InChIKeyZWDMCYPULSYARF-UHFFFAOYSA-N
XLogP3.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.02
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164601235?
The IUPAC name of CID 164601235 (CID 164601235) is not available.
What is the SMILES notation for CID 164601235?
The canonical SMILES for CID 164601235 is CCOC(=O)c1c([B]C#N)sc(Br)c1-c1ccccc1.
What is the InChIKey of CID 164601235?
The InChIKey is ZWDMCYPULSYARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BBrNO2S/c1-2-19-14(18)11-10(9-6-4-3-5-7-9)13(16)20-12(11)15-8-17/h3-7H,2H2,1H3.
What are the key properties of CID 164601235?
CID 164601235 has a molecular weight of 347.02 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164601235 is sourced from PubChem (CID 164601235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).