CID 173230696

C7H10O2Tl — CID 173230696

IUPAC—
SMILESO=C(O)C1C=CCCC1.[Tl]
InChIInChI=1S/C7H10O2.Tl/c8-7(9)6-4-2-1-3-5-6;/h2,4,6H,1,3,5H2,(H,8,9);
InChIKeyZWXCXJYEMWXWGS-UHFFFAOYSA-N
MW330.54 g/mol
LogP1.05
Rot. Bonds1

About CID 173230696

CID 173230696 (PubChem CID 173230696) has the molecular formula C7H10O2Tl and a molecular weight of 330.54 g/mol.

Molecular Properties

Compound NameCID 173230696
PubChem CID173230696
Molecular FormulaC7H10O2Tl
Molecular Weight330.54 g/mol
Exact Mass331.04
IUPAC Name—
SMILESO=C(O)C1C=CCCC1.[Tl]
InChIInChI=1S/C7H10O2.Tl/c8-7(9)6-4-2-1-3-5-6;/h2,4,6H,1,3,5H2,(H,8,9);
InChIKeyZWXCXJYEMWXWGS-UHFFFAOYSA-N
XLogP1.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173230696?
The IUPAC name of CID 173230696 (CID 173230696) is not available.
What is the SMILES notation for CID 173230696?
The canonical SMILES for CID 173230696 is O=C(O)C1C=CCCC1.[Tl].
What is the InChIKey of CID 173230696?
The InChIKey is ZWXCXJYEMWXWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.Tl/c8-7(9)6-4-2-1-3-5-6;/h2,4,6H,1,3,5H2,(H,8,9);.
What are the key properties of CID 173230696?
CID 173230696 has a molecular weight of 330.54 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173230696 is sourced from PubChem (CID 173230696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).