CID 87477044

C7H12AsO3 — CID 87477044

IUPAC—
SMILESO=[As](O)OC12CCC(CC1)C2
InChIInChI=1S/C7H12AsO3/c9-8(10)11-7-3-1-6(5-7)2-4-7/h6H,1-5H2,(H,9,10)
InChIKeyPJNOBEYSFYHEBB-UHFFFAOYSA-N
MW219.09 g/mol
LogP0.74
Rot. Bonds2

About CID 87477044

CID 87477044 (PubChem CID 87477044) has the molecular formula C7H12AsO3 and a molecular weight of 219.09 g/mol.

Molecular Properties

Compound NameCID 87477044
PubChem CID87477044
Molecular FormulaC7H12AsO3
Molecular Weight219.09 g/mol
Exact Mass219.00
IUPAC Name—
SMILESO=[As](O)OC12CCC(CC1)C2
InChIInChI=1S/C7H12AsO3/c9-8(10)11-7-3-1-6(5-7)2-4-7/h6H,1-5H2,(H,9,10)
InChIKeyPJNOBEYSFYHEBB-UHFFFAOYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 50.74
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 87477044?
The IUPAC name of CID 87477044 (CID 87477044) is not available.
What is the SMILES notation for CID 87477044?
The canonical SMILES for CID 87477044 is O=[As](O)OC12CCC(CC1)C2.
What is the InChIKey of CID 87477044?
The InChIKey is PJNOBEYSFYHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12AsO3/c9-8(10)11-7-3-1-6(5-7)2-4-7/h6H,1-5H2,(H,9,10).
What are the key properties of CID 87477044?
CID 87477044 has a molecular weight of 219.09 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87477044 is sourced from PubChem (CID 87477044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).