1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol

C16H16N2O4 — CID 91590255

IUPAC1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2cccc(-n3c(O)cc(C)c3O)c2)c1O
InChIInChI=1S/C16H16N2O4/c1-9-6-13(19)17(15(9)21)11-4-3-5-12(8-11)18-14(20)7-10(2)16(18)22/h3-8,19-22H,1-2H3
InChIKeyWRYWMPGHIMGLLJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.71
Rot. Bonds2

About 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol

1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol (PubChem CID 91590255) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol
PubChem CID91590255
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(-c2cccc(-n3c(O)cc(C)c3O)c2)c1O
InChIInChI=1S/C16H16N2O4/c1-9-6-13(19)17(15(9)21)11-4-3-5-12(8-11)18-14(20)7-10(2)16(18)22/h3-8,19-22H,1-2H3
InChIKeyWRYWMPGHIMGLLJ-UHFFFAOYSA-N
XLogP2.71
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol (CID 91590255) is 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol is Cc1cc(O)n(-c2cccc(-n3c(O)cc(C)c3O)c2)c1O.
What is the InChIKey of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol?
The InChIKey is WRYWMPGHIMGLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-6-13(19)17(15(9)21)11-4-3-5-12(8-11)18-14(20)7-10(2)16(18)22/h3-8,19-22H,1-2H3.
What are the key properties of 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol?
1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol has a molecular weight of 300.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 91590255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).