CID 167576969

C7H5BBrF2N2O2 — CID 167576969

IUPAC—
SMILESO=[N+]([O-])c1cccc(CBr)c1F.[B]=NF
InChIInChI=1S/C7H5BrFNO2.BFN/c8-4-5-2-1-3-6(7(5)9)10(11)12;1-3-2/h1-3H,4H2;
InChIKeyJRXBMSSZVFMKQL-UHFFFAOYSA-N
MW277.84 g/mol
LogP2.85
Rot. Bonds2

About CID 167576969

CID 167576969 (PubChem CID 167576969) has the molecular formula C7H5BBrF2N2O2 and a molecular weight of 277.84 g/mol.

Molecular Properties

Compound NameCID 167576969
PubChem CID167576969
Molecular FormulaC7H5BBrF2N2O2
Molecular Weight277.84 g/mol
Exact Mass276.96
IUPAC Name—
SMILESO=[N+]([O-])c1cccc(CBr)c1F.[B]=NF
InChIInChI=1S/C7H5BrFNO2.BFN/c8-4-5-2-1-3-6(7(5)9)10(11)12;1-3-2/h1-3H,4H2;
InChIKeyJRXBMSSZVFMKQL-UHFFFAOYSA-N
XLogP2.85
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 167576969?
The IUPAC name of CID 167576969 (CID 167576969) is not available.
What is the SMILES notation for CID 167576969?
The canonical SMILES for CID 167576969 is O=[N+]([O-])c1cccc(CBr)c1F.[B]=NF.
What is the InChIKey of CID 167576969?
The InChIKey is JRXBMSSZVFMKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2.BFN/c8-4-5-2-1-3-6(7(5)9)10(11)12;1-3-2/h1-3H,4H2;.
What are the key properties of CID 167576969?
CID 167576969 has a molecular weight of 277.84 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167576969 is sourced from PubChem (CID 167576969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).