4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid

C9H10ClNO4 — CID 114604108

IUPAC4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
SMILESCCOC(=O)Cn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C9H10ClNO4/c1-2-15-8(12)5-11-4-6(10)3-7(11)9(13)14/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyWKDFJUWHUWPMGY-UHFFFAOYSA-N
MW231.63 g/mol
LogP1.40
Rot. Bonds4

About 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid

4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid (PubChem CID 114604108) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
PubChem CID114604108
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
SMILESCCOC(=O)Cn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C9H10ClNO4/c1-2-15-8(12)5-11-4-6(10)3-7(11)9(13)14/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyWKDFJUWHUWPMGY-UHFFFAOYSA-N
XLogP1.40
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid (CID 114604108) is 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid is CCOC(=O)Cn1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid?
The InChIKey is WKDFJUWHUWPMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-2-15-8(12)5-11-4-6(10)3-7(11)9(13)14/h3-4H,2,5H2,1H3,(H,13,14).
What are the key properties of 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid?
4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid has a molecular weight of 231.63 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).