3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol

C14H13ClO5 — CID 24761035

IUPAC3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol
SMILESOCc1cc(O)c(Cc2cc(O)ccc2O)c(Cl)c1O
InChIInChI=1S/C14H13ClO5/c15-13-10(12(19)5-8(6-16)14(13)20)4-7-3-9(17)1-2-11(7)18/h1-3,5,16-20H,4,6H2
InChIKeyXFDMVSJEBALKES-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.25
Rot. Bonds3

About 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol

3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol (PubChem CID 24761035) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol
PubChem CID24761035
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol
SMILESOCc1cc(O)c(Cc2cc(O)ccc2O)c(Cl)c1O
InChIInChI=1S/C14H13ClO5/c15-13-10(12(19)5-8(6-16)14(13)20)4-7-3-9(17)1-2-11(7)18/h1-3,5,16-20H,4,6H2
InChIKeyXFDMVSJEBALKES-UHFFFAOYSA-N
XLogP2.25
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol?
The IUPAC name of 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol (CID 24761035) is 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol.
What is the SMILES notation for 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol?
The canonical SMILES for 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol is OCc1cc(O)c(Cc2cc(O)ccc2O)c(Cl)c1O.
What is the InChIKey of 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol?
The InChIKey is XFDMVSJEBALKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c15-13-10(12(19)5-8(6-16)14(13)20)4-7-3-9(17)1-2-11(7)18/h1-3,5,16-20H,4,6H2.
What are the key properties of 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol?
3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol has a molecular weight of 296.71 g/mol, XLogP of 2.25, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,4-diol is sourced from PubChem (CID 24761035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).