1-methylpyrrole-3,4-dicarboxylic acid

C7H7NO4 — CID 12958484

IUPAC1-methylpyrrole-3,4-dicarboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C7H7NO4/c1-8-2-4(6(9)10)5(3-8)7(11)12/h2-3H,1H3,(H,9,10)(H,11,12)
InChIKeyRHWLNSGYGAWNLU-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.42
Rot. Bonds2

About 1-methylpyrrole-3,4-dicarboxylic acid

1-methylpyrrole-3,4-dicarboxylic acid (PubChem CID 12958484) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-methylpyrrole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-methylpyrrole-3,4-dicarboxylic acid
PubChem CID12958484
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name1-methylpyrrole-3,4-dicarboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C7H7NO4/c1-8-2-4(6(9)10)5(3-8)7(11)12/h2-3H,1H3,(H,9,10)(H,11,12)
InChIKeyRHWLNSGYGAWNLU-UHFFFAOYSA-N
XLogP0.42
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrole-3,4-dicarboxylic acid?
The IUPAC name of 1-methylpyrrole-3,4-dicarboxylic acid (CID 12958484) is 1-methylpyrrole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-methylpyrrole-3,4-dicarboxylic acid?
The canonical SMILES for 1-methylpyrrole-3,4-dicarboxylic acid is Cn1cc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 1-methylpyrrole-3,4-dicarboxylic acid?
The InChIKey is RHWLNSGYGAWNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-8-2-4(6(9)10)5(3-8)7(11)12/h2-3H,1H3,(H,9,10)(H,11,12).
What are the key properties of 1-methylpyrrole-3,4-dicarboxylic acid?
1-methylpyrrole-3,4-dicarboxylic acid has a molecular weight of 169.14 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-3,4-dicarboxylic acid is sourced from PubChem (CID 12958484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).