4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid

C12H17NO4 — CID 70349583

IUPAC4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid
SMILESCCCc1[nH]c(C(=O)O)c(C(=O)O)c1CCC
InChIInChI=1S/C12H17NO4/c1-3-5-7-8(6-4-2)13-10(12(16)17)9(7)11(14)15/h13H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNKTVSZDABQQTSE-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.32
Rot. Bonds6

About 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid

4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid (PubChem CID 70349583) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid
PubChem CID70349583
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid
SMILESCCCc1[nH]c(C(=O)O)c(C(=O)O)c1CCC
InChIInChI=1S/C12H17NO4/c1-3-5-7-8(6-4-2)13-10(12(16)17)9(7)11(14)15/h13H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNKTVSZDABQQTSE-UHFFFAOYSA-N
XLogP2.32
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid?
The IUPAC name of 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid (CID 70349583) is 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid.
What is the SMILES notation for 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid?
The canonical SMILES for 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid is CCCc1[nH]c(C(=O)O)c(C(=O)O)c1CCC.
What is the InChIKey of 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid?
The InChIKey is NKTVSZDABQQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-5-7-8(6-4-2)13-10(12(16)17)9(7)11(14)15/h13H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid?
4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid is sourced from PubChem (CID 70349583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).