(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate

C11H12N2O4 — CID 91104961

IUPAC(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
SMILESCN1C=CC=C(C(=O)On2c(O)ccc2O)C1
InChIInChI=1S/C11H12N2O4/c1-12-6-2-3-8(7-12)11(16)17-13-9(14)4-5-10(13)15/h2-6,14-15H,7H2,1H3
InChIKeyNIBSRGAZORQNOB-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.24
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate

(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate (PubChem CID 91104961) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
PubChem CID91104961
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
SMILESCN1C=CC=C(C(=O)On2c(O)ccc2O)C1
InChIInChI=1S/C11H12N2O4/c1-12-6-2-3-8(7-12)11(16)17-13-9(14)4-5-10(13)15/h2-6,14-15H,7H2,1H3
InChIKeyNIBSRGAZORQNOB-UHFFFAOYSA-N
XLogP0.24
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylate
CID 53669639
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate (CID 91104961) is (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate is CN1C=CC=C(C(=O)On2c(O)ccc2O)C1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate?
The InChIKey is NIBSRGAZORQNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-12-6-2-3-8(7-12)11(16)17-13-9(14)4-5-10(13)15/h2-6,14-15H,7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 91104961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).