CID 89098705

C8H6BBrN2O — CID 89098705

IUPAC—
SMILES[B]c1cnc2c(c1)C(C)(Br)C(=O)N2
InChIInChI=1S/C8H6BBrN2O/c1-8(10)5-2-4(9)3-11-6(5)12-7(8)13/h2-3H,1H3,(H,11,12,13)
InChIKeyVATSOJCHZOSPBN-UHFFFAOYSA-N
MW236.87 g/mol
LogP0.44
Rot. Bonds

About CID 89098705

CID 89098705 (PubChem CID 89098705) has the molecular formula C8H6BBrN2O and a molecular weight of 236.87 g/mol.

Molecular Properties

Compound NameCID 89098705
PubChem CID89098705
Molecular FormulaC8H6BBrN2O
Molecular Weight236.87 g/mol
Exact Mass235.98
IUPAC Name—
SMILES[B]c1cnc2c(c1)C(C)(Br)C(=O)N2
InChIInChI=1S/C8H6BBrN2O/c1-8(10)5-2-4(9)3-11-6(5)12-7(8)13/h2-3H,1H3,(H,11,12,13)
InChIKeyVATSOJCHZOSPBN-UHFFFAOYSA-N
XLogP0.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.87
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89098705?
The IUPAC name of CID 89098705 (CID 89098705) is not available.
What is the SMILES notation for CID 89098705?
The canonical SMILES for CID 89098705 is [B]c1cnc2c(c1)C(C)(Br)C(=O)N2.
What is the InChIKey of CID 89098705?
The InChIKey is VATSOJCHZOSPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BBrN2O/c1-8(10)5-2-4(9)3-11-6(5)12-7(8)13/h2-3H,1H3,(H,11,12,13).
What are the key properties of CID 89098705?
CID 89098705 has a molecular weight of 236.87 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89098705 is sourced from PubChem (CID 89098705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).