4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid

C8H12N2O4 — CID 54691744

IUPAC4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCNCCN1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C8H12N2O4/c1-9-2-3-10-4-5(8(13)14)6(11)7(10)12/h9,11H,2-4H2,1H3,(H,13,14)
InChIKeyJUCXVLRTDKCGSE-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.06
Rot. Bonds4

About 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid

4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691744) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691744
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCNCCN1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C8H12N2O4/c1-9-2-3-10-4-5(8(13)14)6(11)7(10)12/h9,11H,2-4H2,1H3,(H,13,14)
InChIKeyJUCXVLRTDKCGSE-UHFFFAOYSA-N
XLogP-1.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691744) is 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid is CNCCN1CC(C(=O)O)=C(O)C1=O.
What is the InChIKey of 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is JUCXVLRTDKCGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-9-2-3-10-4-5(8(13)14)6(11)7(10)12/h9,11H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(methylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).