1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid

C11H15NO4 — CID 53428348

IUPAC1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)c(C(=O)O)n(CC)c1C
InChIInChI=1S/C11H15NO4/c1-4-7-6(3)12(5-2)9(11(15)16)8(7)10(13)14/h4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeySIFGLZWVRJTNHI-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.78
Rot. Bonds4

About 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid

1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid (PubChem CID 53428348) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid
PubChem CID53428348
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)c(C(=O)O)n(CC)c1C
InChIInChI=1S/C11H15NO4/c1-4-7-6(3)12(5-2)9(11(15)16)8(7)10(13)14/h4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeySIFGLZWVRJTNHI-UHFFFAOYSA-N
XLogP1.78
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid?
The IUPAC name of 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid (CID 53428348) is 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid.
What is the SMILES notation for 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid?
The canonical SMILES for 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid is CCc1c(C(=O)O)c(C(=O)O)n(CC)c1C.
What is the InChIKey of 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid?
The InChIKey is SIFGLZWVRJTNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-7-6(3)12(5-2)9(11(15)16)8(7)10(13)14/h4-5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid?
1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-5-methylpyrrole-2,3-dicarboxylic acid is sourced from PubChem (CID 53428348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).