CID 163570002

C6H3B3BrN — CID 163570002

IUPAC—
SMILES[B]c1nc(C)c(Br)c([B])c1[B]
InChIInChI=1S/C6H3B3BrN/c1-2-5(10)3(7)4(8)6(9)11-2/h1H3
InChIKeyMEQJATDQXDVNJU-UHFFFAOYSA-N
MW201.44 g/mol
LogP-1.47
Rot. Bonds

About CID 163570002

CID 163570002 (PubChem CID 163570002) has the molecular formula C6H3B3BrN and a molecular weight of 201.44 g/mol.

Molecular Properties

Compound NameCID 163570002
PubChem CID163570002
Molecular FormulaC6H3B3BrN
Molecular Weight201.44 g/mol
Exact Mass200.97
IUPAC Name—
SMILES[B]c1nc(C)c(Br)c([B])c1[B]
InChIInChI=1S/C6H3B3BrN/c1-2-5(10)3(7)4(8)6(9)11-2/h1H3
InChIKeyMEQJATDQXDVNJU-UHFFFAOYSA-N
XLogP-1.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.44
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 163570002?
The IUPAC name of CID 163570002 (CID 163570002) is not available.
What is the SMILES notation for CID 163570002?
The canonical SMILES for CID 163570002 is [B]c1nc(C)c(Br)c([B])c1[B].
What is the InChIKey of CID 163570002?
The InChIKey is MEQJATDQXDVNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3B3BrN/c1-2-5(10)3(7)4(8)6(9)11-2/h1H3.
What are the key properties of CID 163570002?
CID 163570002 has a molecular weight of 201.44 g/mol, XLogP of -1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163570002 is sourced from PubChem (CID 163570002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).