CID 158124268

C10H7BBrF2N2O2 — CID 158124268

IUPAC—
SMILESFc1ccc(Br)cn1.OO[B]c1ccc(F)nc1
InChIInChI=1S/C5H4BFNO2.C5H3BrFN/c7-5-2-1-4(3-8-5)6-10-9;6-4-1-2-5(7)8-3-4/h1-3,9H;1-3H
InChIKeyTTWWUZKFCKEUFX-UHFFFAOYSA-N
MW315.89 g/mol
LogP1.94
Rot. Bonds2

About CID 158124268

CID 158124268 (PubChem CID 158124268) has the molecular formula C10H7BBrF2N2O2 and a molecular weight of 315.89 g/mol.

Molecular Properties

Compound NameCID 158124268
PubChem CID158124268
Molecular FormulaC10H7BBrF2N2O2
Molecular Weight315.89 g/mol
Exact Mass314.98
IUPAC Name—
SMILESFc1ccc(Br)cn1.OO[B]c1ccc(F)nc1
InChIInChI=1S/C5H4BFNO2.C5H3BrFN/c7-5-2-1-4(3-8-5)6-10-9;6-4-1-2-5(7)8-3-4/h1-3,9H;1-3H
InChIKeyTTWWUZKFCKEUFX-UHFFFAOYSA-N
XLogP1.94
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158124268?
The IUPAC name of CID 158124268 (CID 158124268) is not available.
What is the SMILES notation for CID 158124268?
The canonical SMILES for CID 158124268 is Fc1ccc(Br)cn1.OO[B]c1ccc(F)nc1.
What is the InChIKey of CID 158124268?
The InChIKey is TTWWUZKFCKEUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BFNO2.C5H3BrFN/c7-5-2-1-4(3-8-5)6-10-9;6-4-1-2-5(7)8-3-4/h1-3,9H;1-3H.
What are the key properties of CID 158124268?
CID 158124268 has a molecular weight of 315.89 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158124268 is sourced from PubChem (CID 158124268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).