3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid

C8H9NO5 — CID 59119265

IUPAC3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid
SMILESCOc1c(C(=O)O)cn(C)c1C(=O)O
InChIInChI=1S/C8H9NO5/c1-9-3-4(7(10)11)6(14-2)5(9)8(12)13/h3H,1-2H3,(H,10,11)(H,12,13)
InChIKeyIYAMAMGNFZZMGO-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.43
Rot. Bonds3

About 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid

3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid (PubChem CID 59119265) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid
PubChem CID59119265
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid
SMILESCOc1c(C(=O)O)cn(C)c1C(=O)O
InChIInChI=1S/C8H9NO5/c1-9-3-4(7(10)11)6(14-2)5(9)8(12)13/h3H,1-2H3,(H,10,11)(H,12,13)
InChIKeyIYAMAMGNFZZMGO-UHFFFAOYSA-N
XLogP0.43
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid (CID 59119265) is 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid is COc1c(C(=O)O)cn(C)c1C(=O)O.
What is the InChIKey of 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid?
The InChIKey is IYAMAMGNFZZMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-9-3-4(7(10)11)6(14-2)5(9)8(12)13/h3H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid?
3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid has a molecular weight of 199.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methylpyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 59119265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).