CID 71714484

C13H6BrN2S — CID 71714484

IUPAC—
SMILESBrc1ccc(C#C[C]2[CH][CH][CH][CH]2)c2nsnc12
InChIInChI=1S/C13H6BrN2S/c14-11-8-7-10(12-13(11)16-17-15-12)6-5-9-3-1-2-4-9/h1-4,7-8H
InChIKeyNESSJYSACATONN-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.21
Rot. Bonds

About CID 71714484

CID 71714484 (PubChem CID 71714484) has the molecular formula C13H6BrN2S and a molecular weight of 302.18 g/mol.

Molecular Properties

Compound NameCID 71714484
PubChem CID71714484
Molecular FormulaC13H6BrN2S
Molecular Weight302.18 g/mol
Exact Mass300.94
IUPAC Name—
SMILESBrc1ccc(C#C[C]2[CH][CH][CH][CH]2)c2nsnc12
InChIInChI=1S/C13H6BrN2S/c14-11-8-7-10(12-13(11)16-17-15-12)6-5-9-3-1-2-4-9/h1-4,7-8H
InChIKeyNESSJYSACATONN-UHFFFAOYSA-N
XLogP3.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71714484?
The IUPAC name of CID 71714484 (CID 71714484) is not available.
What is the SMILES notation for CID 71714484?
The canonical SMILES for CID 71714484 is Brc1ccc(C#C[C]2[CH][CH][CH][CH]2)c2nsnc12.
What is the InChIKey of CID 71714484?
The InChIKey is NESSJYSACATONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrN2S/c14-11-8-7-10(12-13(11)16-17-15-12)6-5-9-3-1-2-4-9/h1-4,7-8H.
What are the key properties of CID 71714484?
CID 71714484 has a molecular weight of 302.18 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71714484 is sourced from PubChem (CID 71714484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).