3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol

C11H11NO4 — CID 123591745

IUPAC3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol
SMILESOc1ccc(Cc2cc(O)[nH]c2O)c(O)c1
InChIInChI=1S/C11H11NO4/c13-8-2-1-6(9(14)5-8)3-7-4-10(15)12-11(7)16/h1-2,4-5,12-16H,3H2
InChIKeyTWIBJTYYKRUJJR-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.43
Rot. Bonds2

About 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol

3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol (PubChem CID 123591745) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol
PubChem CID123591745
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol
SMILESOc1ccc(Cc2cc(O)[nH]c2O)c(O)c1
InChIInChI=1S/C11H11NO4/c13-8-2-1-6(9(14)5-8)3-7-4-10(15)12-11(7)16/h1-2,4-5,12-16H,3H2
InChIKeyTWIBJTYYKRUJJR-UHFFFAOYSA-N
XLogP1.43
TPSA96.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]benzene-1,3-diol
CID 164899043
2-[(2,4-dihydroxyphenyl)methyl]benzene-1,3-diol
CID 86005366
4-[[2-hydroxy-3-[(2-hydroxyphenyl)methyl]-5-methylphenyl]methyl]benzene-1,3-diol
CID 138718814
4-(fluoromethyl)benzene-1,3-diol
CID 91883667
4-(sulfanylmethyl)benzene-1,3-diol
CID 57214402
4-ethylbenzene-1,3-diol
CID 17927
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
ethane;4-(fluoromethyl)benzene-1,3-diol
CID 172565118
2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 10316565
4-(3-hydroxybutyl)benzene-1,3-diol
CID 71768563
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol (CID 123591745) is 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol is Oc1ccc(Cc2cc(O)[nH]c2O)c(O)c1.
What is the InChIKey of 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol?
The InChIKey is TWIBJTYYKRUJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-8-2-1-6(9(14)5-8)3-7-4-10(15)12-11(7)16/h1-2,4-5,12-16H,3H2.
What are the key properties of 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol?
3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol has a molecular weight of 221.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dihydroxyphenyl)methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 123591745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).