CID 87867883

C11H12AsClN2O2 — CID 87867883

IUPAC—
SMILESCCOC(=O)c1cnc(N2CC([As])C2)c(Cl)c1
InChIInChI=1S/C11H12AsClN2O2/c1-2-17-11(16)7-3-9(13)10(14-4-7)15-5-8(12)6-15/h3-4,8H,2,5-6H2,1H3
InChIKeyUIIMNNAXBFWNNG-UHFFFAOYSA-N
MW314.60 g/mol
LogP1.69
Rot. Bonds3

About CID 87867883

CID 87867883 (PubChem CID 87867883) has the molecular formula C11H12AsClN2O2 and a molecular weight of 314.60 g/mol.

Molecular Properties

Compound NameCID 87867883
PubChem CID87867883
Molecular FormulaC11H12AsClN2O2
Molecular Weight314.60 g/mol
Exact Mass313.98
IUPAC Name—
SMILESCCOC(=O)c1cnc(N2CC([As])C2)c(Cl)c1
InChIInChI=1S/C11H12AsClN2O2/c1-2-17-11(16)7-3-9(13)10(14-4-7)15-5-8(12)6-15/h3-4,8H,2,5-6H2,1H3
InChIKeyUIIMNNAXBFWNNG-UHFFFAOYSA-N
XLogP1.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.60
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3,4,5-trichlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 87867883?
The IUPAC name of CID 87867883 (CID 87867883) is not available.
What is the SMILES notation for CID 87867883?
The canonical SMILES for CID 87867883 is CCOC(=O)c1cnc(N2CC([As])C2)c(Cl)c1.
What is the InChIKey of CID 87867883?
The InChIKey is UIIMNNAXBFWNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12AsClN2O2/c1-2-17-11(16)7-3-9(13)10(14-4-7)15-5-8(12)6-15/h3-4,8H,2,5-6H2,1H3.
What are the key properties of CID 87867883?
CID 87867883 has a molecular weight of 314.60 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87867883 is sourced from PubChem (CID 87867883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).