CID 88919762

C16H16AsBrClFN2O — CID 88919762

IUPAC—
SMILESFc1cc(C2=C(Br)C=CC([As])N2CC2CCOCC2)c(Cl)cn1
InChIInChI=1S/C16H16AsBrClFN2O/c17-14-2-1-12(18)16(11-7-15(20)21-8-13(11)19)22(14)9-10-3-5-23-6-4-10/h1-2,7-8,10,14H,3-6,9H2
InChIKeyVANHXARTLOTHBI-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.73
Rot. Bonds3

About CID 88919762

CID 88919762 (PubChem CID 88919762) has the molecular formula C16H16AsBrClFN2O and a molecular weight of 461.59 g/mol.

Molecular Properties

Compound NameCID 88919762
PubChem CID88919762
Molecular FormulaC16H16AsBrClFN2O
Molecular Weight461.59 g/mol
Exact Mass459.93
IUPAC Name—
SMILESFc1cc(C2=C(Br)C=CC([As])N2CC2CCOCC2)c(Cl)cn1
InChIInChI=1S/C16H16AsBrClFN2O/c17-14-2-1-12(18)16(11-7-15(20)21-8-13(11)19)22(14)9-10-3-5-23-6-4-10/h1-2,7-8,10,14H,3-6,9H2
InChIKeyVANHXARTLOTHBI-UHFFFAOYSA-N
XLogP3.73
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88919762?
The IUPAC name of CID 88919762 (CID 88919762) is not available.
What is the SMILES notation for CID 88919762?
The canonical SMILES for CID 88919762 is Fc1cc(C2=C(Br)C=CC([As])N2CC2CCOCC2)c(Cl)cn1.
What is the InChIKey of CID 88919762?
The InChIKey is VANHXARTLOTHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16AsBrClFN2O/c17-14-2-1-12(18)16(11-7-15(20)21-8-13(11)19)22(14)9-10-3-5-23-6-4-10/h1-2,7-8,10,14H,3-6,9H2.
What are the key properties of CID 88919762?
CID 88919762 has a molecular weight of 461.59 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88919762 is sourced from PubChem (CID 88919762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).