benzene-1,2-diol;4-chloro-3-methylphenol

C13H13ClO3 — CID 67381878

IUPACbenzene-1,2-diol;4-chloro-3-methylphenol
SMILESCc1cc(O)ccc1Cl.Oc1ccccc1O
InChIInChI=1S/C7H7ClO.C6H6O2/c1-5-4-6(9)2-3-7(5)8;7-5-3-1-2-4-6(5)8/h2-4,9H,1H3;1-4,7-8H
InChIKeyOYAQPYIJQDBSGB-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.45
Rot. Bonds

About benzene-1,2-diol;4-chloro-3-methylphenol

benzene-1,2-diol;4-chloro-3-methylphenol (PubChem CID 67381878) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is benzene-1,2-diol;4-chloro-3-methylphenol.

Molecular Properties

Compound Namebenzene-1,2-diol;4-chloro-3-methylphenol
PubChem CID67381878
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namebenzene-1,2-diol;4-chloro-3-methylphenol
SMILESCc1cc(O)ccc1Cl.Oc1ccccc1O
InChIInChI=1S/C7H7ClO.C6H6O2/c1-5-4-6(9)2-3-7(5)8;7-5-3-1-2-4-6(5)8/h2-4,9H,1H3;1-4,7-8H
InChIKeyOYAQPYIJQDBSGB-UHFFFAOYSA-N
XLogP3.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 benzene-1,2-diol;4-chloro-3-methylphenol?
The IUPAC name of benzene-1,2-diol;4-chloro-3-methylphenol (CID 67381878) is benzene-1,2-diol;4-chloro-3-methylphenol.
What is the SMILES notation for benzene-1,2-diol;4-chloro-3-methylphenol?
The canonical SMILES for benzene-1,2-diol;4-chloro-3-methylphenol is Cc1cc(O)ccc1Cl.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;4-chloro-3-methylphenol?
The InChIKey is OYAQPYIJQDBSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO.C6H6O2/c1-5-4-6(9)2-3-7(5)8;7-5-3-1-2-4-6(5)8/h2-4,9H,1H3;1-4,7-8H.
What are the key properties of benzene-1,2-diol;4-chloro-3-methylphenol?
benzene-1,2-diol;4-chloro-3-methylphenol has a molecular weight of 252.70 g/mol, XLogP of 3.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;4-chloro-3-methylphenol is sourced from PubChem (CID 67381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).