methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate

C13H13NO4 — CID 18945223

IUPACmethyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2CO)c1O
InChIInChI=1S/C13H13NO4/c1-18-13(17)10-5-2-6-11(12(10)16)14-7-3-4-9(14)8-15/h2-7,15-16H,8H2,1H3
InChIKeyCGBZOUCUDRONMM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate

methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate (PubChem CID 18945223) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
PubChem CID18945223
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2CO)c1O
InChIInChI=1S/C13H13NO4/c1-18-13(17)10-5-2-6-11(12(10)16)14-7-3-4-9(14)8-15/h2-7,15-16H,8H2,1H3
InChIKeyCGBZOUCUDRONMM-UHFFFAOYSA-N
XLogP1.46
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-[2-(azidomethyl)pyrrol-1-yl]benzoate
CID 10264374
methyl 2-(2-thiocyanatopyrrol-1-yl)benzoate
CID 13047031
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
methyl 2-hydroxy-3-(methanesulfonamido)benzoate
CID 108783737
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate (CID 18945223) is methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2CO)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate?
The InChIKey is CGBZOUCUDRONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-13(17)10-5-2-6-11(12(10)16)14-7-3-4-9(14)8-15/h2-7,15-16H,8H2,1H3.
What are the key properties of methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate?
methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate has a molecular weight of 247.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 18945223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).