CID 87592869

C14H7AsBrCl2N2O2 — CID 87592869

IUPAC—
SMILESO=C(O)c1cn2ccnc2c(Cl)c1[As]c1ccc(Br)cc1Cl
InChIInChI=1S/C14H7AsBrCl2N2O2/c16-7-1-2-9(10(17)5-7)15-11-8(14(21)22)6-20-4-3-19-13(20)12(11)18/h1-6H,(H,21,22)
InChIKeyVKVYBNSPQMSJGD-UHFFFAOYSA-N
MW460.95 g/mol
LogP2.76
Rot. Bonds3

About CID 87592869

CID 87592869 (PubChem CID 87592869) has the molecular formula C14H7AsBrCl2N2O2 and a molecular weight of 460.95 g/mol.

Molecular Properties

Compound NameCID 87592869
PubChem CID87592869
Molecular FormulaC14H7AsBrCl2N2O2
Molecular Weight460.95 g/mol
Exact Mass458.83
IUPAC Name—
SMILESO=C(O)c1cn2ccnc2c(Cl)c1[As]c1ccc(Br)cc1Cl
InChIInChI=1S/C14H7AsBrCl2N2O2/c16-7-1-2-9(10(17)5-7)15-11-8(14(21)22)6-20-4-3-19-13(20)12(11)18/h1-6H,(H,21,22)
InChIKeyVKVYBNSPQMSJGD-UHFFFAOYSA-N
XLogP2.76
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 87592869?
The IUPAC name of CID 87592869 (CID 87592869) is not available.
What is the SMILES notation for CID 87592869?
The canonical SMILES for CID 87592869 is O=C(O)c1cn2ccnc2c(Cl)c1[As]c1ccc(Br)cc1Cl.
What is the InChIKey of CID 87592869?
The InChIKey is VKVYBNSPQMSJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7AsBrCl2N2O2/c16-7-1-2-9(10(17)5-7)15-11-8(14(21)22)6-20-4-3-19-13(20)12(11)18/h1-6H,(H,21,22).
What are the key properties of CID 87592869?
CID 87592869 has a molecular weight of 460.95 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87592869 is sourced from PubChem (CID 87592869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).