sodium;3-methylbenzene-1,2-diol;chloride

C7H8ClNaO2 — CID 174915760

IUPACsodium;3-methylbenzene-1,2-diol;chloride
SMILESCc1cccc(O)c1O.[Cl-].[Na+]
InChIInChI=1S/C7H8O2.ClH.Na/c1-5-3-2-4-6(8)7(5)9;;/h2-4,8-9H,1H3;1H;/q;;+1/p-1
InChIKeyYLGZNTWXVBMYBF-UHFFFAOYSA-M
MW182.58 g/mol
LogP-4.59
Rot. Bonds

About sodium;3-methylbenzene-1,2-diol;chloride

sodium;3-methylbenzene-1,2-diol;chloride (PubChem CID 174915760) has the molecular formula C7H8ClNaO2 and a molecular weight of 182.58 g/mol. Its IUPAC name is sodium;3-methylbenzene-1,2-diol;chloride.

Molecular Properties

Compound Namesodium;3-methylbenzene-1,2-diol;chloride
PubChem CID174915760
Molecular FormulaC7H8ClNaO2
Molecular Weight182.58 g/mol
Exact Mass182.01
IUPAC Namesodium;3-methylbenzene-1,2-diol;chloride
SMILESCc1cccc(O)c1O.[Cl-].[Na+]
InChIInChI=1S/C7H8O2.ClH.Na/c1-5-3-2-4-6(8)7(5)9;;/h2-4,8-9H,1H3;1H;/q;;+1/p-1
InChIKeyYLGZNTWXVBMYBF-UHFFFAOYSA-M
XLogP-4.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.58
LogP ≤ 5-4.59
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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Related Compounds

3-methylbenzene-1,2-diol
CID 135381405
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
benzene-1,2,3-triol;1,2-xylene
CID 175355365
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
butane-2,2-diol;3-methylbenzene-1,2-diol
CID 174976791
2-chloro-6-methylphenol;yttrium
CID 178141464
bis(2,3-dimethylphenol);zirconium(2+);dichloride
CID 174478108
2-methyl-6-trimethylsilylphenol
CID 58986838
benzene-1,2,3-triol
CID 87074018
2-(2-hydroxy-6-methylphenyl)-3-methylphenol
CID 10198261
bis(2,6-dimethylphenol);2-methylphenol;phenol
CID 67931850
butane;2,6-dimethylphenol;ethane
CID 143018459

Frequently Asked Questions

What is the IUPAC name of sodium;3-methylbenzene-1,2-diol;chloride?
The IUPAC name of sodium;3-methylbenzene-1,2-diol;chloride (CID 174915760) is sodium;3-methylbenzene-1,2-diol;chloride.
What is the SMILES notation for sodium;3-methylbenzene-1,2-diol;chloride?
The canonical SMILES for sodium;3-methylbenzene-1,2-diol;chloride is Cc1cccc(O)c1O.[Cl-].[Na+].
What is the InChIKey of sodium;3-methylbenzene-1,2-diol;chloride?
The InChIKey is YLGZNTWXVBMYBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O2.ClH.Na/c1-5-3-2-4-6(8)7(5)9;;/h2-4,8-9H,1H3;1H;/q;;+1/p-1.
What are the key properties of sodium;3-methylbenzene-1,2-diol;chloride?
sodium;3-methylbenzene-1,2-diol;chloride has a molecular weight of 182.58 g/mol, XLogP of -4.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-methylbenzene-1,2-diol;chloride is sourced from PubChem (CID 174915760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).