CID 89112310

C3HBBrNS — CID 89112310

IUPAC—
SMILES[B]c1nc(Br)cs1
InChIInChI=1S/C3HBBrNS/c4-3-6-2(5)1-7-3/h1H
InChIKeyTXLNSLOISLUBJP-UHFFFAOYSA-N
MW173.83 g/mol
LogP0.70
Rot. Bonds

About CID 89112310

CID 89112310 (PubChem CID 89112310) has the molecular formula C3HBBrNS and a molecular weight of 173.83 g/mol.

Molecular Properties

Compound NameCID 89112310
PubChem CID89112310
Molecular FormulaC3HBBrNS
Molecular Weight173.83 g/mol
Exact Mass172.91
IUPAC Name—
SMILES[B]c1nc(Br)cs1
InChIInChI=1S/C3HBBrNS/c4-3-6-2(5)1-7-3/h1H
InChIKeyTXLNSLOISLUBJP-UHFFFAOYSA-N
XLogP0.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.83
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89112310?
The IUPAC name of CID 89112310 (CID 89112310) is not available.
What is the SMILES notation for CID 89112310?
The canonical SMILES for CID 89112310 is [B]c1nc(Br)cs1.
What is the InChIKey of CID 89112310?
The InChIKey is TXLNSLOISLUBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBBrNS/c4-3-6-2(5)1-7-3/h1H.
What are the key properties of CID 89112310?
CID 89112310 has a molecular weight of 173.83 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89112310 is sourced from PubChem (CID 89112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).