CID 153402401

C9H7B2BrFNO — CID 153402401

IUPAC—
SMILES[B]C1([B])c2c(F)cc(Br)cc2OCC1N
InChIInChI=1S/C9H7B2BrFNO/c10-9(11)7(14)3-15-6-2-4(12)1-5(13)8(6)9/h1-2,7H,3,14H2
InChIKeyJBLCUBVGFUYHIZ-UHFFFAOYSA-N
MW265.69 g/mol
LogP0.80
Rot. Bonds

About CID 153402401

CID 153402401 (PubChem CID 153402401) has the molecular formula C9H7B2BrFNO and a molecular weight of 265.69 g/mol.

Molecular Properties

Compound NameCID 153402401
PubChem CID153402401
Molecular FormulaC9H7B2BrFNO
Molecular Weight265.69 g/mol
Exact Mass264.99
IUPAC Name—
SMILES[B]C1([B])c2c(F)cc(Br)cc2OCC1N
InChIInChI=1S/C9H7B2BrFNO/c10-9(11)7(14)3-15-6-2-4(12)1-5(13)8(6)9/h1-2,7H,3,14H2
InChIKeyJBLCUBVGFUYHIZ-UHFFFAOYSA-N
XLogP0.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 50.80
H-Bond Donors ≤ 51
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 153402401?
The IUPAC name of CID 153402401 (CID 153402401) is not available.
What is the SMILES notation for CID 153402401?
The canonical SMILES for CID 153402401 is [B]C1([B])c2c(F)cc(Br)cc2OCC1N.
What is the InChIKey of CID 153402401?
The InChIKey is JBLCUBVGFUYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7B2BrFNO/c10-9(11)7(14)3-15-6-2-4(12)1-5(13)8(6)9/h1-2,7H,3,14H2.
What are the key properties of CID 153402401?
CID 153402401 has a molecular weight of 265.69 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153402401 is sourced from PubChem (CID 153402401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).