4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol

C6H5ClO2 — CID 171689350

IUPAC4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
SMILESO[13c]1[13cH][13cH][13c](Cl)[13cH][13c]1O
InChIInChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyWWOBYPKUYODHDG-IDEBNGHGSA-N
MW150.51 g/mol
LogP1.75
Rot. Bonds

About 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol

4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol (PubChem CID 171689350) has the molecular formula C6H5ClO2 and a molecular weight of 150.51 g/mol. Its IUPAC name is 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol.

Molecular Properties

Compound Name4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
PubChem CID171689350
Molecular FormulaC6H5ClO2
Molecular Weight150.51 g/mol
Exact Mass150.02
IUPAC Name4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
SMILESO[13c]1[13cH][13cH][13c](Cl)[13cH][13c]1O
InChIInChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyWWOBYPKUYODHDG-IDEBNGHGSA-N
XLogP1.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol?
The IUPAC name of 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol (CID 171689350) is 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol.
What is the SMILES notation for 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol?
The canonical SMILES for 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol is O[13c]1[13cH][13cH][13c](Cl)[13cH][13c]1O.
What is the InChIKey of 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol?
The InChIKey is WWOBYPKUYODHDG-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol?
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol has a molecular weight of 150.51 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol is sourced from PubChem (CID 171689350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).