2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol

C13H13ClO4 — CID 157388501

IUPAC2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol
SMILESCc1cc(O)ccc1O.Oc1ccc(O)c(Cl)c1
InChIInChI=1S/C7H8O2.C6H5ClO2/c1-5-4-6(8)2-3-7(5)9;7-5-3-4(8)1-2-6(5)9/h2-4,8-9H,1H3;1-3,8-9H
InChIKeyBLSIPZCJVXHKOM-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.16
Rot. Bonds

About 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol

2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol (PubChem CID 157388501) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol
PubChem CID157388501
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol
SMILESCc1cc(O)ccc1O.Oc1ccc(O)c(Cl)c1
InChIInChI=1S/C7H8O2.C6H5ClO2/c1-5-4-6(8)2-3-7(5)9;7-5-3-4(8)1-2-6(5)9/h2-4,8-9H,1H3;1-3,8-9H
InChIKeyBLSIPZCJVXHKOM-UHFFFAOYSA-N
XLogP3.16
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methylphenol
CID 14853
CID 67130957
CID 67130957
benzene-1,2-diol;4-chloro-3-methylphenol
CID 67381878
4-(4-hydroxy-2-methylphenyl)-3-methylphenol;4-(4-hydroxy-3-methylphenyl)-2-methylphenol
CID 71293385
N-ethylethanamine;2-methylbenzene-1,4-diol;hydrobromide
CID 20502809
benzene-1,4-diol;methane;4-methoxyphenol;2-methylbenzene-1,4-diol;tritium monohydride
CID 157366045
4-chloro-3-methylphenol;4-chlorophenol
CID 70419775
2,4-dichlorophenol;2,5-dichlorophenol;3,4-dichlorophenol
CID 160811430
2-methoxyphenol;2-methylbenzene-1,4-diol
CID 161187108
2-chloro-4-(4-chloro-3-methylphenyl)phenol
CID 53221359
4-(4-hydroxy-3-methylphenyl)sulfanyl-3-methylphenol
CID 172565208
3-chloro-4,5-dimethylphenol
CID 5324739

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol?
The IUPAC name of 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol (CID 157388501) is 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol.
What is the SMILES notation for 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol?
The canonical SMILES for 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol is Cc1cc(O)ccc1O.Oc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol?
The InChIKey is BLSIPZCJVXHKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C6H5ClO2/c1-5-4-6(8)2-3-7(5)9;7-5-3-4(8)1-2-6(5)9/h2-4,8-9H,1H3;1-3,8-9H.
What are the key properties of 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol?
2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol has a molecular weight of 268.70 g/mol, XLogP of 3.16, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzene-1,4-diol;2-methylbenzene-1,4-diol is sourced from PubChem (CID 157388501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).